CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-312.230864
Energy at 298.15K	-312.246409
HF Energy	-312.230864
Nuclear repulsion energy	315.368968

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3003	40.44
2	A₁	3081	2932	49.15
3	A₁	3067	2919	14.60
4	A₁	2985	2841	90.27
5	A₁	1554	1479	0.96
6	A₁	1524	1450	7.04
7	A₁	1510	1437	0.09
8	A₁	1473	1401	0.54
9	A₁	1430	1360	1.81
10	A₁	1348	1282	2.77
11	A₁	1191	1133	3.05
12	A₁	1087	1034	7.91
13	A₁	1034	984	16.80
14	A₁	934	889	8.05
15	A₁	436	415	0.49
16	A₁	322	307	0.21
17	A₁	104	99	0.18
18	A₂	3147	2995	0.00
19	A₂	3122	2971	0.00
20	A₂	3013	2866	0.00
21	A₂	1516	1443	0.00
22	A₂	1326	1261	0.00
23	A₂	1277	1215	0.00
24	A₂	1188	1130	0.00
25	A₂	903	859	0.00
26	A₂	770	733	0.00
27	A₂	235	223	0.00
28	A₂	140	133	0.00
29	A₂	75	72	0.00
30	B₁	3148	2995	111.12
31	B₁	3122	2971	6.23
32	B₁	3010	2864	116.74
33	B₁	1516	1443	14.81
34	B₁	1328	1264	0.58
35	B₁	1286	1223	3.68
36	B₁	1211	1153	3.84
37	B₁	916	871	3.55
38	B₁	772	735	4.56
39	B₁	237	225	0.35
40	B₁	162	154	5.18
41	B₁	57	54	0.27
42	B₂	3156	3003	19.26
43	B₂	3081	2931	3.11
44	B₂	3067	2918	38.45
45	B₂	2973	2829	13.95
46	B₂	1533	1458	11.84
47	B₂	1522	1448	0.35
48	B₂	1509	1436	1.70
49	B₂	1430	1360	0.69
50	B₂	1424	1355	47.70
51	B₂	1333	1268	14.07
52	B₂	1203	1145	240.35
53	B₂	1139	1084	1.50
54	B₂	1072	1020	0.01
55	B₂	911	867	2.55
56	B₂	519	493	5.13
57	B₂	251	239	0.69

Unscaled Zero Point Vibrational Energy (zpe) 42917.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 40836.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**

A	B	C
0.45516	0.02667	0.02592

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.384
C2	0.000	1.173	-0.393
C3	0.000	-1.173	-0.393
C4	0.000	2.374	0.533
C5	0.000	-2.374	0.533
C6	0.000	3.694	-0.228
C7	0.000	-3.694	-0.228
H8	0.885	1.199	-1.051
H9	-0.885	1.199	-1.051
H10	-0.885	-1.199	-1.051
H11	0.885	-1.199	-1.051
H12	0.877	2.309	1.184
H13	-0.877	2.309	1.184
H14	-0.877	-2.309	1.184
H15	0.877	-2.309	1.184
H16	0.000	4.544	0.459
H17	-0.883	3.787	-0.868
H18	0.883	3.787	-0.868
H19	0.000	-4.544	0.459
H20	0.883	-3.787	-0.868
H21	-0.883	-3.787	-0.868

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4068	1.4068	2.3788	2.3788	3.7448	3.7448	2.0689	2.0689	2.0689	2.0689	2.5961	2.5961	2.5961	2.5961	4.5449	4.0855	4.0855	4.5449	4.0855	4.0855
C2	1.4068		2.3457	1.5164	3.6658	2.5270	4.8702	1.1033	1.1033	2.6160	2.6160	2.1321	2.1321	3.9214	3.9214	3.4773	2.8002	2.8002	5.7802	5.0606	5.0606
C3	1.4068	2.3457		3.6658	1.5164	4.8702	2.5270	2.6160	2.6160	1.1033	1.1033	3.9214	3.9214	2.1321	2.1321	5.7802	5.0606	5.0606	3.4773	2.8002	2.8002
C4	2.3788	1.5164	3.6658		4.7484	1.5235	6.1161	2.1612	2.1612	4.0074	4.0074	1.0947	1.0947	4.8088	4.8088	2.1713	2.1764	2.1764	6.9189	6.3801	6.3801
C5	2.3788	3.6658	1.5164	4.7484		6.1161	1.5235	4.0074	4.0074	2.1612	2.1612	4.8088	4.8088	1.0947	1.0947	6.9189	6.3801	6.3801	2.1713	2.1764	2.1764
C6	3.7448	2.5270	4.8702	1.5235	6.1161		7.3890	2.7727	2.7727	5.0407	5.0407	2.1639	2.1639	6.2291	6.2291	1.0923	1.0942	1.0942	8.2673	7.5610	7.5610
C7	3.7448	4.8702	2.5270	6.1161	1.5235	7.3890		5.0407	5.0407	2.7727	2.7727	6.2291	6.2291	2.1639	2.1639	8.2673	7.5610	7.5610	1.0923	1.0942	1.0942
H8	2.0689	1.1033	2.6160	2.1612	4.0074	2.7727	5.0407		1.7706	2.9811	2.3983	2.4949	3.0548	4.5173	4.1592	3.7751	3.1399	2.5948	6.0041	4.9900	5.2940
H9	2.0689	1.1033	2.6160	2.1612	4.0074	2.7727	5.0407	1.7706		2.3983	2.9811	3.0548	2.4949	4.1592	4.5173	3.7751	2.5948	3.1399	6.0041	5.2940	4.9900
H10	2.0689	2.6160	1.1033	4.0074	2.1612	5.0407	2.7727	2.9811	2.3983		1.7706	4.5173	4.1592	2.4949	3.0548	6.0041	4.9900	5.2940	3.7751	3.1399	2.5948
H11	2.0689	2.6160	1.1033	4.0074	2.1612	5.0407	2.7727	2.3983	2.9811	1.7706		4.1592	4.5173	3.0548	2.4949	6.0041	5.2940	4.9900	3.7751	2.5948	3.1399
H12	2.5961	2.1321	3.9214	1.0947	4.8088	2.1639	6.2291	2.4949	3.0548	4.5173	4.1592		1.7548	4.9397	4.6176	2.5086	3.0811	2.5289	6.9470	6.4322	6.6687
H13	2.5961	2.1321	3.9214	1.0947	4.8088	2.1639	6.2291	3.0548	2.4949	4.1592	4.5173	1.7548		4.6176	4.9397	2.5086	2.5289	3.0811	6.9470	6.6687	6.4322
H14	2.5961	3.9214	2.1321	4.8088	1.0947	6.2291	2.1639	4.5173	4.1592	2.4949	3.0548	4.9397	4.6176		1.7548	6.9470	6.4322	6.6687	2.5086	3.0811	2.5289
H15	2.5961	3.9214	2.1321	4.8088	1.0947	6.2291	2.1639	4.1592	4.5173	3.0548	2.4949	4.6176	4.9397	1.7548		6.9470	6.6687	6.4322	2.5086	2.5289	3.0811
H16	4.5449	3.4773	5.7802	2.1713	6.9189	1.0923	8.2673	3.7751	3.7751	6.0041	6.0041	2.5086	2.5086	6.9470	6.9470		1.7638	1.7638	9.0886	8.4827	8.4827
H17	4.0855	2.8002	5.0606	2.1764	6.3801	1.0942	7.5610	3.1399	2.5948	4.9900	5.2940	3.0811	2.5289	6.4322	6.6687	1.7638		1.7654	8.4827	7.7779	7.5749
H18	4.0855	2.8002	5.0606	2.1764	6.3801	1.0942	7.5610	2.5948	3.1399	5.2940	4.9900	2.5289	3.0811	6.6687	6.4322	1.7638	1.7654		8.4827	7.5749	7.7779
H19	4.5449	5.7802	3.4773	6.9189	2.1713	8.2673	1.0923	6.0041	6.0041	3.7751	3.7751	6.9470	6.9470	2.5086	2.5086	9.0886	8.4827	8.4827		1.7638	1.7638
H20	4.0855	5.0606	2.8002	6.3801	2.1764	7.5610	1.0942	4.9900	5.2940	3.1399	2.5948	6.4322	6.6687	3.0811	2.5289	8.4827	7.7779	7.5749	1.7638		1.7654
H21	4.0855	5.0606	2.8002	6.3801	2.1764	7.5610	1.0942	5.2940	4.9900	2.5948	3.1399	6.6687	6.4322	2.5289	3.0811	8.4827	7.5749	7.7779	1.7638	1.7654

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.877	O1	C2	H8	110.437
O1	C2	H9	110.437	O1	C3	C5	108.877
O1	C3	H10	110.437	O1	C3	H11	110.437
C2	O1	C3	112.961	C2	C4	C6	112.464
C2	C4	H12	108.405	C2	C4	H13	108.405
C3	C5	C7	112.464	C3	C5	H14	108.405
C3	C5	H15	108.405	C4	C2	H8	110.180
C4	C2	H9	110.180	C4	C6	H16	111.142
C4	C6	H17	111.436	C4	C6	H18	111.436
C5	C3	H10	110.180	C5	C3	H11	110.180
C5	C7	H19	111.142	C5	C7	H20	111.436
C5	C7	H21	111.436	C6	C4	H12	110.409
C6	C4	H13	110.409	C7	C5	H14	110.409
C7	C5	H15	110.409	H8	C2	H9	106.720
H10	C3	H11	106.720	H12	C4	H13	106.541
H14	C5	H15	106.541	H16	C6	H17	107.538
H16	C6	H18	107.538	H17	C6	H18	107.548
H19	C7	H20	107.538	H19	C7	H21	107.538
H20	C7	H21	107.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.510
2	C	0.050
3	C	0.050
4	C	-0.269
5	C	-0.269
6	C	-0.407
7	C	-0.407
8	H	0.101
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.140
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.137
17	H	0.132
18	H	0.132
19	H	0.137
20	H	0.132
21	H	0.132

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.926	0.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.441	0.000	0.000
y	0.000	-42.829	0.000
z	0.000	0.000	-46.405

Traceless
	x	y	z
x	-0.824	0.000	0.000
y	0.000	3.094	0.000
z	0.000	0.000	-2.270

Polar
3z²-r²	-4.540
x²-y²	-2.612
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.134	0.000	0.000
y	0.000	12.852	0.000
z	0.000	0.000	9.366

<r²> (average value of r²) Å²

<r²>	431.575
(<r²>)^1/2	20.774

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-312.231488
Energy at 298.15K	-312.247240
HF Energy	-312.231488
Nuclear repulsion energy	325.982680

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3018	5.17
2	A	3149	2996	53.67
3	A	3117	2966	11.83
4	A	3074	2925	2.22
5	A	3072	2923	8.28
6	A	3020	2873	5.74
7	A	2988	2843	97.96
8	A	1549	1474	2.26
9	A	1526	1452	4.41
10	A	1511	1438	6.86
11	A	1494	1422	1.20
12	A	1464	1393	2.87
13	A	1427	1358	2.29
14	A	1387	1319	0.25
15	A	1326	1262	3.28
16	A	1279	1217	0.24
17	A	1193	1136	8.29
18	A	1158	1102	10.47
19	A	1105	1051	6.30
20	A	973	925	6.36
21	A	930	885	7.58
22	A	917	873	0.10
23	A	759	722	0.13
24	A	486	463	0.11
25	A	336	320	0.35
26	A	271	257	0.67
27	A	168	160	0.05
28	A	113	107	0.01
29	A	46	43	0.00
30	B	3172	3018	45.55
31	B	3149	2996	26.93
32	B	3117	2966	25.84
33	B	3074	2924	69.92
34	B	3072	2923	44.86
35	B	3016	2870	109.39
36	B	2977	2832	14.06
37	B	1527	1453	0.02
38	B	1524	1450	14.96
39	B	1510	1437	8.45
40	B	1494	1422	4.48
41	B	1428	1359	14.44
42	B	1411	1343	40.37
43	B	1381	1314	21.18
44	B	1317	1253	3.72
45	B	1289	1227	6.73
46	B	1206	1148	146.34
47	B	1191	1133	40.09
48	B	1122	1068	16.35
49	B	1042	991	29.34
50	B	942	897	1.27
51	B	897	853	0.43
52	B	792	754	3.93
53	B	503	479	1.15
54	B	325	310	0.64
55	B	221	211	2.48
56	B	171	163	4.31
57	B	77	73	1.40

Unscaled Zero Point Vibrational Energy (zpe) 42976.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 40891.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G**

A	B	C
0.17889	0.03744	0.03559

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.117
C2	0.023	1.175	0.892
C3	-0.023	-1.175	0.892
C4	0.000	2.376	-0.035
C5	0.000	-2.376	-0.035
C6	-1.263	2.450	-0.884
C7	1.263	-2.450	-0.884
H8	-0.849	1.201	1.569
H9	0.924	1.196	1.526
H10	0.849	-1.201	1.569
H11	-0.924	-1.196	1.526
H12	0.884	2.329	-0.680
H13	0.103	3.280	0.576
H14	-0.884	-2.329	-0.680
H15	-0.103	-3.280	0.576
H16	-1.238	3.308	-1.559
H17	-1.373	1.545	-1.485
H18	-2.154	2.545	-0.256
H19	1.238	-3.308	-1.559
H20	1.373	-1.545	-1.485
H21	2.154	-2.545	-0.256

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4075	1.4075	2.3807	2.3807	2.9322	2.9322	2.0663	2.0660	2.0663	2.0660	2.6160	3.3135	2.6160	3.3135	3.9100	2.6148	3.3552	3.9100	2.6148	3.3552
C2	1.4075		2.3500	1.5173	3.6697	2.5362	4.2225	1.1036	1.1022	2.6046	2.6299	2.1324	2.1304	3.9463	4.4678	3.4858	2.7808	2.8169	5.2522	3.8560	4.4384
C3	1.4075	2.3500		3.6697	1.5173	4.2225	2.5362	2.6046	2.6299	1.1036	1.1022	3.9463	4.4678	2.1324	2.1304	5.2522	3.8560	4.4384	3.4858	2.7808	2.8169
C4	2.3807	1.5173	3.6697		4.7516	1.5236	5.0597	2.1618	2.1641	4.0105	4.0057	1.0952	1.0957	4.8309	5.6896	2.1739	2.1627	2.1722	6.0138	4.3998	5.3762
C5	2.3807	3.6697	1.5173	4.7516		5.0597	1.5236	4.0105	4.0057	2.1618	2.1641	4.8309	5.6896	1.0952	1.0957	6.0138	4.3998	5.3762	2.1739	2.1627	2.1722
C6	2.9322	2.5362	4.2225	1.5236	5.0597		5.5120	2.7836	3.4876	4.8787	4.3833	2.1596	2.1643	4.7985	6.0254	1.0928	1.0916	1.0945	6.3137	4.8232	6.0841
C7	2.9322	4.2225	2.5362	5.0597	1.5236	5.5120		4.8787	4.3833	2.7836	3.4876	4.7985	6.0254	2.1596	2.1643	6.3137	4.8232	6.0841	1.0928	1.0916	1.0945
H8	2.0663	1.1036	2.6046	2.1618	4.0105	2.7836	4.8787		1.7730	2.9409	2.3979	3.0551	2.4931	4.1859	4.6498	3.7922	3.1173	2.6159	5.8713	4.6688	5.1362
H9	2.0660	1.1022	2.6299	2.1641	4.0057	3.4876	4.3833	1.7730		2.3979	3.0218	2.4811	2.4337	4.5345	4.6893	4.3194	3.8029	3.8043	5.4688	4.0961	4.3225
H10	2.0663	2.6046	1.1036	4.0105	2.1618	4.8787	2.7836	2.9409	2.3979		1.7730	4.1859	4.6498	3.0551	2.4931	5.8713	4.6688	5.1362	3.7922	3.1173	2.6159
H11	2.0660	2.6299	1.1022	4.0057	2.1641	4.3833	3.4876	2.3979	3.0218	1.7730		4.5345	4.6893	2.4811	2.4337	5.4688	4.0961	4.3225	4.3194	3.8029	3.8043
H12	2.6160	2.1324	3.9463	1.0952	4.8309	2.1596	4.7985	3.0551	2.4811	4.1859	4.5345		1.7579	4.9830	5.8323	2.4963	2.5211	3.0750	5.7170	3.9871	5.0551
H13	3.3135	2.1304	4.4678	1.0957	5.6896	2.1643	6.0254	2.4931	2.4337	4.6498	4.6893	1.7579		5.8323	6.5633	2.5210	3.0712	2.5152	7.0181	5.3978	6.2315
H14	2.6160	3.9463	2.1324	4.8309	1.0952	4.7985	2.1596	4.1859	4.5345	3.0551	2.4811	4.9830	5.8323		1.7579	5.7170	3.9871	5.0551	2.4963	2.5211	3.0750
H15	3.3135	4.4678	2.1304	5.6896	1.0957	6.0254	2.1643	4.6498	4.6893	2.4931	2.4337	5.8323	6.5633	1.7579		7.0181	5.3978	6.2315	2.5210	3.0712	2.5152
H16	3.9100	3.4858	5.2522	2.1739	6.0138	1.0928	6.3137	3.7922	4.3194	5.8713	5.4688	2.4963	2.5210	5.7170	7.0181		1.7704	1.7668	7.0645	5.5112	6.8894
H17	2.6148	2.7808	3.8560	2.1627	4.3998	1.0916	4.8232	3.1173	3.8029	4.6688	4.0961	2.5211	3.0712	3.9871	5.3978	1.7704		1.7662	5.5112	4.1334	5.5386
H18	3.3552	2.8169	4.4384	2.1722	5.3762	1.0945	6.0841	2.6159	3.8043	5.1362	4.3225	3.0750	2.5152	5.0551	6.2315	1.7668	1.7662		6.8894	5.5386	6.6686
H19	3.9100	5.2522	3.4858	6.0138	2.1739	6.3137	1.0928	5.8713	5.4688	3.7922	4.3194	5.7170	7.0181	2.4963	2.5210	7.0645	5.5112	6.8894		1.7704	1.7668
H20	2.6148	3.8560	2.7808	4.3998	2.1627	4.8232	1.0916	4.6688	4.0961	3.1173	3.8029	3.9871	5.3978	2.5211	3.0712	5.5112	4.1334	5.5386	1.7704		1.7662
H21	3.3552	4.4384	2.8169	5.3762	2.1722	6.0841	1.0945	5.1362	4.3225	2.6159	3.8043	5.0551	6.2315	3.0750	2.5152	6.8894	5.5386	6.6686	1.7668	1.7662

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.909	O1	C2	H8	110.162
O1	C2	H9	110.224	O1	C3	C5	108.909
O1	C3	H10	110.162	O1	C3	H11	110.224
C2	O1	C3	113.188	C2	C4	C6	113.029
C2	C4	H12	108.329	C2	C4	H13	108.152
C3	C5	C7	113.029	C3	C5	H14	108.329
C3	C5	H15	108.152	C4	C2	H8	110.141
C4	C2	H9	110.407	C4	C6	H16	111.313
C4	C6	H17	110.494	C4	C6	H18	111.074
C5	C3	H10	110.141	C5	C3	H11	110.407
C5	C7	H19	111.313	C5	C7	H20	110.494
C5	C7	H21	111.074	C6	C4	H12	110.026
C6	C4	H13	110.373	C7	C5	H14	110.026
C7	C5	H15	110.373	H8	C2	H9	106.988
H10	C3	H11	106.988	H12	C4	H13	106.705
H14	C5	H15	106.705	H16	C6	H17	108.282
H16	C6	H18	107.753	H17	C6	H18	107.790
H19	C7	H20	108.282	H19	C7	H21	107.753
H20	C7	H21	107.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.495
2	C	0.038
3	C	0.038
4	C	-0.270
5	C	-0.270
6	C	-0.395
7	C	-0.395
8	H	0.101
9	H	0.105
10	H	0.101
11	H	0.105
12	H	0.139
13	H	0.125
14	H	0.139
15	H	0.125
16	H	0.128
17	H	0.153
18	H	0.124
19	H	0.128
20	H	0.153
21	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.961	0.961
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.172	0.340	0.000
y	0.340	-43.364	0.000
z	0.000	0.000	-45.072

Traceless
	x	y	z
x	-1.953	0.340	0.000
y	0.340	2.257	0.000
z	0.000	0.000	-0.304

Polar
3z²-r²	-0.608
x²-y²	-2.807
xy	0.340
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.607	-0.503	0.000
y	-0.503	11.725	0.000
z	0.000	0.000	9.725

<r²> (average value of r²) Å²

<r²>	341.675
(<r²>)^1/2	18.484

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: mPW1PW91/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)