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 HF/cc-pVDZ

	hartrees
Energy at 0K	-310.236789
Energy at 298.15K	-310.252735
HF Energy	-310.236789
Nuclear repulsion energy	315.824622

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	2950	72.41
2	A₁	3191	2897	41.11
3	A₁	3171	2879	48.27
4	A₁	3132	2844	95.24
5	A₁	1642	1491	1.03
6	A₁	1613	1465	6.58
7	A₁	1593	1446	0.37
8	A₁	1584	1438	0.00
9	A₁	1526	1385	0.20
10	A₁	1446	1313	4.29
11	A₁	1269	1153	7.38
12	A₁	1148	1042	14.84
13	A₁	1090	990	15.35
14	A₁	986	895	4.86
15	A₁	466	423	0.99
16	A₁	338	307	0.25
17	A₁	111	101	0.15
18	A₂	3247	2948	0.00
19	A₂	3221	2924	0.00
20	A₂	3152	2862	0.00
21	A₂	1596	1449	0.00
22	A₂	1415	1285	0.00
23	A₂	1363	1238	0.00
24	A₂	1271	1154	0.00
25	A₂	956	868	0.00
26	A₂	816	741	0.00
27	A₂	254	230	0.00
28	A₂	140	127	0.00
29	A₂	70	63	0.00
30	B₁	3247	2948	204.76
31	B₁	3221	2925	1.12
32	B₁	3157	2866	113.34
33	B₁	1596	1449	11.82
34	B₁	1421	1290	1.68
35	B₁	1374	1247	4.33
36	B₁	1294	1175	6.90
37	B₁	970	881	3.82
38	B₁	819	744	1.66
39	B₁	259	235	0.33
40	B₁	175	159	6.43
41	B₁	57	52	0.32
42	B₂	3249	2950	28.49
43	B₂	3190	2896	0.33
44	B₂	3170	2878	58.73
45	B₂	3116	2829	8.02
46	B₂	1622	1473	8.21
47	B₂	1609	1461	4.54
48	B₂	1592	1445	1.34
49	B₂	1541	1399	37.63
50	B₂	1521	1381	23.48
51	B₂	1428	1297	32.23
52	B₂	1290	1171	297.14
53	B₂	1209	1097	0.97
54	B₂	1118	1015	1.41
55	B₂	958	870	0.45
56	B₂	548	498	4.81
57	B₂	271	246	0.72

Unscaled Zero Point Vibrational Energy (zpe) 45036.6 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 40893.3 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 HF/cc-pVDZ

A	B	C
0.46109	0.02667	0.02594

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.339
C2	0.000	1.176	-0.412
C3	0.000	-1.176	-0.412
C4	0.000	2.362	0.534
C5	0.000	-2.362	0.534
C6	0.000	3.701	-0.196
C7	0.000	-3.701	-0.196
H8	0.883	1.210	-1.063
H9	-0.883	1.210	-1.063
H10	-0.883	-1.210	-1.063
H11	0.883	-1.210	-1.063
H12	0.876	2.285	1.183
H13	-0.876	2.285	1.183
H14	-0.876	-2.285	1.183
H15	0.876	-2.285	1.183
H16	0.000	4.532	0.512
H17	-0.883	3.809	-0.832
H18	0.883	3.809	-0.832
H19	0.000	-4.532	0.512
H20	0.883	-3.809	-0.832
H21	-0.883	-3.809	-0.832

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		1.3954	1.3954	2.3696	2.3696	3.7394	3.7394	2.0520	2.0520	2.0520	2.0520	2.5889	2.5889	2.5889	2.5889	4.5348	4.0819	4.0819	4.5348	4.0819	4.0819
C2	1.3954		2.3521	1.5168	3.6620	2.5340	4.8817	1.0982	1.0982	2.6262	2.6262	2.1311	2.1311	3.9105	3.9105	3.4803	2.8089	2.8089	5.7819	5.0803	5.0803
C3	1.3954	2.3521		3.6620	1.5168	4.8817	2.5340	2.6262	2.6262	1.0982	1.0982	3.9105	3.9105	2.1311	2.1311	5.7819	5.0803	5.0803	3.4803	2.8089	2.8089
C4	2.3696	1.5168	3.6620		4.7232	1.5256	6.1064	2.1586	2.1586	4.0109	4.0109	1.0930	1.0930	4.7730	4.7730	2.1701	2.1778	2.1778	6.8932	6.3817	6.3817
C5	2.3696	3.6620	1.5168	4.7232		6.1064	1.5256	4.0109	4.0109	2.1586	2.1586	4.7730	4.7730	1.0930	1.0930	6.8932	6.3817	6.3817	2.1701	2.1778	2.1778
C6	3.7394	2.5340	4.8817	1.5256	6.1064		7.4018	2.7818	2.7818	5.0642	5.0642	2.1621	2.1621	6.2052	6.2052	1.0917	1.0936	1.0936	8.2629	7.5885	7.5885
C7	3.7394	4.8817	2.5340	6.1064	1.5256	7.4018		5.0642	5.0642	2.7818	2.7818	6.2052	6.2052	2.1621	2.1621	8.2629	7.5885	7.5885	1.0917	1.0936	1.0936
H8	2.0520	1.0982	2.6262	2.1586	4.0109	2.7818	5.0642		1.7669	2.9959	2.4194	2.4906	3.0495	4.5119	4.1546	3.7811	3.1513	2.6097	6.0187	5.0242	5.3257
H9	2.0520	1.0982	2.6262	2.1586	4.0109	2.7818	5.0642	1.7669		2.4194	2.9959	3.0495	2.4906	4.1546	4.5119	3.7811	2.6097	3.1513	6.0187	5.3257	5.0242
H10	2.0520	2.6262	1.0982	4.0109	2.1586	5.0642	2.7818	2.9959	2.4194		1.7669	4.5119	4.1546	2.4906	3.0495	6.0187	5.0242	5.3257	3.7811	3.1513	2.6097
H11	2.0520	2.6262	1.0982	4.0109	2.1586	5.0642	2.7818	2.4194	2.9959	1.7669		4.1546	4.5119	3.0495	2.4906	6.0187	5.3257	5.0242	3.7811	2.6097	3.1513
H12	2.5889	2.1311	3.9105	1.0930	4.7730	2.1621	6.2052	2.4906	3.0495	4.5119	4.1546		1.7526	4.8949	4.5704	2.5028	3.0789	2.5268	6.9055	6.4190	6.6557
H13	2.5889	2.1311	3.9105	1.0930	4.7730	2.1621	6.2052	3.0495	2.4906	4.1546	4.5119	1.7526		4.5704	4.8949	2.5028	2.5268	3.0789	6.9055	6.6557	6.4190
H14	2.5889	3.9105	2.1311	4.7730	1.0930	6.2052	2.1621	4.5119	4.1546	2.4906	3.0495	4.8949	4.5704		1.7526	6.9055	6.4190	6.6557	2.5028	3.0789	2.5268
H15	2.5889	3.9105	2.1311	4.7730	1.0930	6.2052	2.1621	4.1546	4.5119	3.0495	2.4906	4.5704	4.8949	1.7526		6.9055	6.6557	6.4190	2.5028	2.5268	3.0789
H16	4.5348	3.4803	5.7819	2.1701	6.8932	1.0917	8.2629	3.7811	3.7811	6.0187	6.0187	2.5028	2.5028	6.9055	6.9055		1.7633	1.7633	9.0631	8.4944	8.4944
H17	4.0819	2.8089	5.0803	2.1778	6.3817	1.0936	7.5885	3.1513	2.6097	5.0242	5.3257	3.0789	2.5268	6.4190	6.6557	1.7633		1.7659	8.4944	7.8204	7.6184
H18	4.0819	2.8089	5.0803	2.1778	6.3817	1.0936	7.5885	2.6097	3.1513	5.3257	5.0242	2.5268	3.0789	6.6557	6.4190	1.7633	1.7659		8.4944	7.6184	7.8204
H19	4.5348	5.7819	3.4803	6.8932	2.1701	8.2629	1.0917	6.0187	6.0187	3.7811	3.7811	6.9055	6.9055	2.5028	2.5028	9.0631	8.4944	8.4944		1.7633	1.7633
H20	4.0819	5.0803	2.8089	6.3817	2.1778	7.5885	1.0936	5.0242	5.3257	3.1513	2.6097	6.4190	6.6557	3.0789	2.5268	8.4944	7.8204	7.6184	1.7633		1.7659
H21	4.0819	5.0803	2.8089	6.3817	2.1778	7.5885	1.0936	5.3257	5.0242	2.6097	3.1513	6.6557	6.4190	2.5268	3.0789	8.4944	7.6184	7.8204	1.7633	1.7659

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	108.848	O1	C2	H8	110.188
O1	C2	H9	110.188	O1	C3	C5	108.848
O1	C3	H10	110.188	O1	C3	H11	110.188
C2	O1	C3	114.879	C2	C4	C6	112.797
C2	C4	H12	108.398	C2	C4	H13	108.398
C3	C5	C7	112.797	C3	C5	H14	108.398
C3	C5	H15	108.398	C4	C2	H8	110.248
C4	C2	H9	110.248	C4	C6	H16	110.926
C4	C6	H17	111.436	C4	C6	H18	111.436
C5	C3	H10	110.248	C5	C3	H11	110.248
C5	C7	H19	110.926	C5	C7	H20	111.436
C5	C7	H21	111.436	C6	C4	H12	110.218
C6	C4	H13	110.218	C7	C5	H14	110.218
C7	C5	H15	110.218	H8	C2	H9	107.113
H10	C3	H11	107.113	H12	C4	H13	106.595
H14	C5	H15	106.595	H16	C6	H17	107.585
H16	C6	H18	107.585	H17	C6	H18	107.684
H19	C7	H20	107.585	H19	C7	H21	107.585
H20	C7	H21	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.492
2	C	0.226
3	C	0.226
4	C	-0.090
5	C	-0.090
6	C	-0.056
7	C	-0.056
8	H	0.005
9	H	0.005
10	H	0.005
11	H	0.005
12	H	0.033
13	H	0.033
14	H	0.033
15	H	0.033
16	H	0.034
17	H	0.029
18	H	0.029
19	H	0.034
20	H	0.029
21	H	0.029

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	-1.020	1.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.187	0.000	0.000
y	0.000	-44.678	0.000
z	0.000	0.000	-47.438

Traceless
	x	y	z
x	-0.129	0.000	0.000
y	0.000	2.135	0.000
z	0.000	0.000	-2.005

Polar
3z²-r²	-4.011
x²-y²	-1.509
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	9.104	0.000	0.000
y	0.000	12.469	0.000
z	0.000	0.000	9.406

<r²> (average value of r²) Å²

<r²>	432.101
(<r²>)^1/2	20.787

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-310.237603
Energy at 298.15K	-310.253782
HF Energy	-310.237603
Nuclear repulsion energy	326.094135

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	2971	14.91
2	A	3241	2943	85.54
3	A	3215	2919	11.92
4	A	3183	2891	8.00
5	A	3172	2880	22.28
6	A	3156	2866	1.92
7	A	3132	2844	97.00
8	A	1639	1488	1.40
9	A	1609	1461	4.10
10	A	1591	1445	4.97
11	A	1582	1437	1.78
12	A	1575	1430	1.15
13	A	1529	1388	1.85
14	A	1485	1349	0.93
15	A	1414	1284	3.72
16	A	1367	1241	0.28
17	A	1280	1163	13.96
18	A	1239	1125	10.96
19	A	1165	1058	6.61
20	A	1037	942	11.41
21	A	987	896	4.53
22	A	957	869	0.75
23	A	812	737	0.50
24	A	511	464	0.00
25	A	353	321	0.43
26	A	291	265	0.42
27	A	172	156	0.06
28	A	120	109	0.03
29	A	47	43	0.00
30	B	3272	2971	68.32
31	B	3241	2943	57.36
32	B	3214	2919	52.12
33	B	3182	2889	80.10
34	B	3173	2881	157.09
35	B	3159	2869	45.33
36	B	3118	2831	5.75
37	B	1619	1470	2.28
38	B	1605	1457	13.04
39	B	1591	1444	6.44
40	B	1581	1436	1.68
41	B	1529	1389	6.56
42	B	1521	1381	68.78
43	B	1479	1343	23.67
44	B	1406	1277	3.97
45	B	1379	1253	6.54
46	B	1291	1172	179.39
47	B	1270	1153	62.50
48	B	1193	1083	16.10
49	B	1100	999	24.21
50	B	1002	910	1.60
51	B	932	846	0.05
52	B	844	767	0.89
53	B	533	484	1.54
54	B	344	313	0.39
55	B	244	222	2.99
56	B	181	165	5.17
57	B	82	74	1.49

Unscaled Zero Point Vibrational Energy (zpe) 45109.8 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 40959.7 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 HF/cc-pVDZ

A	B	C
0.17756	0.03745	0.03552

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.145
C2	0.022	1.177	0.897
C3	-0.022	-1.177	0.897
C4	0.000	2.371	-0.041
C5	0.000	-2.371	-0.041
C6	-1.263	2.452	-0.893
C7	1.263	-2.452	-0.893
H8	-0.845	1.209	1.572
H9	0.923	1.207	1.523
H10	0.845	-1.209	1.572
H11	-0.923	-1.207	1.523
H12	0.881	2.318	-0.686
H13	0.104	3.278	0.563
H14	-0.881	-2.318	-0.686
H15	-0.104	-3.278	0.563
H16	-1.230	3.319	-1.556
H17	-1.374	1.557	-1.506
H18	-2.155	2.545	-0.267
H19	1.230	-3.319	-1.556
H20	1.374	-1.557	-1.506
H21	2.155	-2.545	-0.267

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		1.3969	1.3969	2.3778	2.3778	2.9470	2.9470	2.0519	2.0508	2.0519	2.0508	2.6153	3.3060	2.6153	3.3060	3.9276	2.6531	3.3601	3.9276	2.6531	3.3601
C2	1.3969		2.3543	1.5178	3.6693	2.5455	4.2325	1.0986	1.0973	2.6124	2.6392	2.1322	2.1288	3.9415	4.4690	3.4893	2.8048	2.8221	5.2627	3.8831	4.4450
C3	1.3969	2.3543		3.6693	1.5178	4.2325	2.5455	2.6124	2.6392	1.0986	1.0973	3.9415	4.4690	2.1322	2.1288	5.2627	3.8831	4.4450	3.4893	2.8048	2.8221
C4	2.3778	1.5178	3.6693		4.7411	1.5259	5.0576	2.1593	2.1561	4.0155	4.0115	1.0936	1.0946	4.8141	5.6814	2.1706	2.1675	2.1740	6.0155	4.4117	5.3718
C5	2.3778	3.6693	1.5178	4.7411		5.0576	1.5259	4.0155	4.0115	2.1593	2.1561	4.8141	5.6814	1.0936	1.0946	6.0155	4.4117	5.3718	2.1706	2.1675	2.1740
C6	2.9470	2.5455	4.2325	1.5259	5.0576		5.5162	2.7922	3.4874	4.8906	4.3977	2.1582	2.1610	4.7897	6.0245	1.0923	1.0903	1.0940	6.3217	4.8378	6.0863
C7	2.9470	4.2325	2.5455	5.0576	1.5259	5.5162		4.8906	4.3977	2.7922	3.4874	4.7897	6.0245	2.1582	2.1610	6.3217	4.8378	6.0863	1.0923	1.0903	1.0940
H8	2.0519	1.0986	2.6124	2.1593	4.0155	2.7922	4.8906		1.7678	2.9493	2.4173	3.0507	2.4896	4.1877	4.6579	3.7932	3.1423	2.6237	5.8817	4.6954	5.1448
H9	2.0508	1.0973	2.6392	2.1561	4.0115	3.4874	4.3977	1.7678		2.4173	3.0381	2.4728	2.4249	4.5339	4.6996	4.3101	3.8172	3.8033	5.4829	4.1251	4.3356
H10	2.0519	2.6124	1.0986	4.0155	2.1593	4.8906	2.7922	2.9493	2.4173		1.7678	4.1877	4.6579	3.0507	2.4896	5.8817	4.6954	5.1448	3.7932	3.1423	2.6237
H11	2.0508	2.6392	1.0973	4.0115	2.1561	4.3977	3.4874	2.4173	3.0381	1.7678		4.5339	4.6996	2.4728	2.4249	5.4829	4.1251	4.3356	4.3101	3.8172	3.8033
H12	2.6153	2.1322	3.9415	1.0936	4.8141	2.1582	4.7897	3.0507	2.4728	4.1877	4.5339		1.7567	4.9597	5.8175	2.4937	2.5177	3.0735	5.7148	3.9915	5.0443
H13	3.3060	2.1288	4.4690	1.0946	5.6814	2.1610	6.0245	2.4896	2.4249	4.6579	4.6996	1.7567		5.8175	6.5589	2.5045	3.0702	2.5157	7.0202	5.4104	6.2290
H14	2.6153	3.9415	2.1322	4.8141	1.0936	4.7897	2.1582	4.1877	4.5339	3.0507	2.4728	4.9597	5.8175		1.7567	5.7148	3.9915	5.0443	2.4937	2.5177	3.0735
H15	3.3060	4.4690	2.1288	5.6814	1.0946	6.0245	2.1610	4.6579	4.6996	2.4896	2.4249	5.8175	6.5589	1.7567		7.0202	5.4104	6.2290	2.5045	3.0702	2.5157
H16	3.9276	3.4893	5.2627	2.1706	6.0155	1.0923	6.3217	3.7932	4.3101	5.8817	5.4829	2.4937	2.5045	5.7148	7.0202		1.7689	1.7657	7.0800	5.5287	6.8929
H17	2.6531	2.8048	3.8831	2.1675	4.4117	1.0903	4.8378	3.1423	3.8172	4.6954	4.1251	2.5177	3.0702	3.9915	5.4104	1.7689		1.7663	5.5287	4.1539	5.5514
H18	3.3601	2.8221	4.4450	2.1740	5.3718	1.0940	6.0863	2.6237	3.8033	5.1448	4.3356	3.0735	2.5157	5.0443	6.2290	1.7657	1.7663		6.8929	5.5514	6.6695
H19	3.9276	5.2627	3.4893	6.0155	2.1706	6.3217	1.0923	5.8817	5.4829	3.7932	4.3101	5.7148	7.0202	2.4937	2.5045	7.0800	5.5287	6.8929		1.7689	1.7657
H20	2.6531	3.8831	2.8048	4.4117	2.1675	4.8378	1.0903	4.6954	4.1251	3.1423	3.8172	3.9915	5.4104	2.5177	3.0702	5.5287	4.1539	5.5514	1.7689		1.7663
H21	3.3601	4.4450	2.8221	5.3718	2.1740	6.0863	1.0940	5.1448	4.3356	2.6237	3.8033	5.0443	6.2290	3.0735	2.5157	6.8929	5.5514	6.6695	1.7657	1.7663

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	109.262	O1	C2	H8	110.050
O1	C2	H9	110.042	O1	C3	C5	109.262
O1	C3	H10	110.050	O1	C3	H11	110.042
C2	O1	C3	114.856	C2	C4	C6	113.510
C2	C4	H12	108.374	C2	C4	H13	108.055
C3	C5	C7	113.510	C3	C5	H14	108.374
C3	C5	H15	108.055	C4	C2	H8	110.203
C4	C2	H9	110.031	C4	C6	H16	110.912
C4	C6	H17	110.790	C4	C6	H18	111.087
C5	C3	H10	110.203	C5	C3	H11	110.031
C5	C7	H19	110.912	C5	C7	H20	110.790
C5	C7	H21	111.087	C6	C4	H12	109.853
C6	C4	H13	110.015	C7	C5	H14	109.853
C7	C5	H15	110.015	H8	C2	H9	107.233
H10	C3	H11	107.233	H12	C4	H13	106.793
H14	C5	H15	106.793	H16	C6	H17	108.273
H16	C6	H18	107.725	H17	C6	H18	107.925
H19	C7	H20	108.273	H19	C7	H21	107.725
H20	C7	H21	107.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.488
2	C	0.207
3	C	0.207
4	C	-0.082
5	C	-0.082
6	C	-0.047
7	C	-0.047
8	H	0.004
9	H	0.011
10	H	0.004
11	H	0.011
12	H	0.034
13	H	0.020
14	H	0.034
15	H	0.020
16	H	0.027
17	H	0.046
18	H	0.022
19	H	0.027
20	H	0.046
21	H	0.022

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	1.101	1.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.267	0.397	0.000
y	0.397	-44.604	0.000
z	0.000	0.000	-46.012

Traceless
	x	y	z
x	-1.960	0.397	0.000
y	0.397	2.036	0.000
z	0.000	0.000	-0.077

Polar
3z²-r²	-0.153
x²-y²	-2.664
xy	0.397
xz	0.000
yz	0.000

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

	x	y	z
x	9.636	-0.433	0.000
y	-0.433	11.373	0.000
z	0.000	0.000	9.714

<r²> (average value of r²) Å²

<r²>	342.847
(<r²>)^1/2	18.516

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

using model chemistry: HF/cc-pVDZ

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: HF/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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