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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-312.276064
Energy at 298.15K
HF Energy	-312.276064
Nuclear repulsion energy	315.346228

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2993	46.83
2	A₁	3061	2928	51.40
3	A₁	3044	2912	21.86
4	A₁	2965	2836	99.58
5	A₁	1538	1471	3.23
6	A₁	1506	1441	8.94
7	A₁	1494	1429	0.12
8	A₁	1475	1411	0.00
9	A₁	1419	1358	2.38
10	A₁	1349	1290	2.56
11	A₁	1189	1137	3.40
12	A₁	1083	1036	11.46
13	A₁	1028	983	16.42
14	A₁	934	893	7.58
15	A₁	447	427	0.60
16	A₁	324	309	0.29
17	A₁	105	101	0.13
18	A₂	3120	2985	0.00
19	A₂	3097	2962	0.00
20	A₂	2991	2861	0.00
21	A₂	1507	1441	0.00
22	A₂	1326	1268	0.00
23	A₂	1279	1223	0.00
24	A₂	1184	1133	0.00
25	A₂	904	865	0.00
26	A₂	767	734	0.00
27	A₂	222	212	0.00
28	A₂	134	128	0.00
29	A₂	27i	26i	0.00
30	B₁	3121	2985	135.37
31	B₁	3097	2962	1.53
32	B₁	2988	2858	119.84
33	B₁	1507	1441	17.35
34	B₁	1333	1275	2.35
35	B₁	1289	1233	3.80
36	B₁	1205	1152	4.34
37	B₁	920	880	4.03
38	B₁	772	738	3.25
39	B₁	231	221	0.99
40	B₁	152	145	4.88
41	B₁	64	62	0.13
42	B₂	3129	2993	24.47
43	B₂	3061	2928	2.02
44	B₂	3044	2912	40.44
45	B₂	2955	2827	13.44
46	B₂	1516	1450	11.50
47	B₂	1504	1439	1.62
48	B₂	1493	1428	2.46
49	B₂	1429	1367	32.41
50	B₂	1418	1356	15.83
51	B₂	1336	1278	5.17
52	B₂	1197	1145	253.48
53	B₂	1136	1087	2.72
54	B₂	1064	1018	0.22
55	B₂	908	868	2.03
56	B₂	523	500	5.55
57	B₂	255	244	0.75

Unscaled Zero Point Vibrational Energy (zpe) 42618.9 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 40765.0 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 wB97X-D/6-311G**

A	B	C
0.45352	0.02667	0.02592

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.392
C2	0.000	1.176	-0.386
C3	0.000	-1.176	-0.386
C4	0.000	2.383	0.534
C5	0.000	-2.383	0.534
C6	0.000	3.701	-0.238
C7	0.000	-3.701	-0.238
H8	0.887	1.193	-1.040
H9	-0.887	1.193	-1.040
H10	-0.887	-1.193	-1.040
H11	0.887	-1.193	-1.040
H12	0.878	2.322	1.183
H13	-0.878	2.322	1.183
H14	-0.878	-2.322	1.183
H15	0.878	-2.322	1.183
H16	0.000	4.555	0.442
H17	-0.884	3.785	-0.878
H18	0.884	3.785	-0.878
H19	0.000	-4.555	0.442
H20	0.884	-3.785	-0.878
H21	-0.884	-3.785	-0.878

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		1.4103	1.4103	2.3873	2.3873	3.7539	3.7539	2.0644	2.0644	2.0644	2.0644	2.6052	2.6052	2.6052	2.6052	4.5553	4.0890	4.0890	4.5553	4.0890	4.0890
C2	1.4103		2.3522	1.5174	3.6761	2.5288	4.8789	1.1022	1.1022	2.6130	2.6130	2.1319	2.1319	3.9329	3.9329	3.4790	2.7980	2.7980	5.7907	5.0631	5.0631
C3	1.4103	2.3522		3.6761	1.5174	4.8789	2.5288	2.6130	2.6130	1.1022	1.1022	3.9329	3.9329	2.1319	2.1319	5.7907	5.0631	5.0631	3.4790	2.7980	2.7980
C4	2.3873	1.5174	3.6761		4.7663	1.5267	6.1325	2.1630	2.1630	4.0066	4.0066	1.0939	1.0939	4.8301	4.8301	2.1738	2.1765	2.1765	6.9388	6.3890	6.3890
C5	2.3873	3.6761	1.5174	4.7663		6.1325	1.5267	4.0066	4.0066	2.1630	2.1630	4.8301	4.8301	1.0939	1.0939	6.9388	6.3890	6.3890	2.1738	2.1765	2.1765
C6	3.7539	2.5288	4.8789	1.5267	6.1325		7.4012	2.7780	2.7780	5.0377	5.0377	2.1658	2.1658	6.2497	6.2497	1.0921	1.0942	1.0942	8.2836	7.5647	7.5647
C7	3.7539	4.8789	2.5288	6.1325	1.5267	7.4012		5.0377	5.0377	2.7780	2.7780	6.2497	6.2497	2.1658	2.1658	8.2836	7.5647	7.5647	1.0921	1.0942	1.0942
H8	2.0644	1.1022	2.6130	2.1630	4.0066	2.7780	5.0377		1.7742	2.9735	2.3863	2.4928	3.0546	4.5179	4.1587	3.7797	3.1432	2.5970	6.0021	4.9808	5.2862
H9	2.0644	1.1022	2.6130	2.1630	4.0066	2.7780	5.0377	1.7742		2.3863	2.9735	3.0546	2.4928	4.1587	4.5179	3.7797	2.5970	3.1432	6.0021	5.2862	4.9808
H10	2.0644	2.6130	1.1022	4.0066	2.1630	5.0377	2.7780	2.9735	2.3863		1.7742	4.5179	4.1587	2.4928	3.0546	6.0021	4.9808	5.2862	3.7797	3.1432	2.5970
H11	2.0644	2.6130	1.1022	4.0066	2.1630	5.0377	2.7780	2.3863	2.9735	1.7742		4.1587	4.5179	3.0546	2.4928	6.0021	5.2862	4.9808	3.7797	2.5970	3.1432
H12	2.6052	2.1319	3.9329	1.0939	4.8301	2.1658	6.2497	2.4928	3.0546	4.5179	4.1587		1.7566	4.9647	4.6436	2.5114	3.0807	2.5270	6.9721	6.4450	6.6815
H13	2.6052	2.1319	3.9329	1.0939	4.8301	2.1658	6.2497	3.0546	2.4928	4.1587	4.5179	1.7566		4.6436	4.9647	2.5114	2.5270	3.0807	6.9721	6.6815	6.4450
H14	2.6052	3.9329	2.1319	4.8301	1.0939	6.2497	2.1658	4.5179	4.1587	2.4928	3.0546	4.9647	4.6436		1.7566	6.9721	6.4450	6.6815	2.5114	3.0807	2.5270
H15	2.6052	3.9329	2.1319	4.8301	1.0939	6.2497	2.1658	4.1587	4.5179	3.0546	2.4928	4.6436	4.9647	1.7566		6.9721	6.6815	6.4450	2.5114	2.5270	3.0807
H16	4.5553	3.4790	5.7907	2.1738	6.9388	1.0921	8.2836	3.7797	3.7797	6.0021	6.0021	2.5114	2.5114	6.9721	6.9721		1.7652	1.7652	9.1101	8.4900	8.4900
H17	4.0890	2.7980	5.0631	2.1765	6.3890	1.0942	7.5647	3.1432	2.5970	4.9808	5.2862	3.0807	2.5270	6.4450	6.6815	1.7652		1.7674	8.4900	7.7736	7.5701
H18	4.0890	2.7980	5.0631	2.1765	6.3890	1.0942	7.5647	2.5970	3.1432	5.2862	4.9808	2.5270	3.0807	6.6815	6.4450	1.7652	1.7674		8.4900	7.5701	7.7736
H19	4.5553	5.7907	3.4790	6.9388	2.1738	8.2836	1.0921	6.0021	6.0021	3.7797	3.7797	6.9721	6.9721	2.5114	2.5114	9.1101	8.4900	8.4900		1.7652	1.7652
H20	4.0890	5.0631	2.7980	6.3890	2.1765	7.5647	1.0942	4.9808	5.2862	3.1432	2.5970	6.4450	6.6815	3.0807	2.5270	8.4900	7.7736	7.5701	1.7652		1.7674
H21	4.0890	5.0631	2.7980	6.3890	2.1765	7.5647	1.0942	5.2862	4.9808	2.5970	3.1432	6.6815	6.4450	2.5270	3.0807	8.4900	7.5701	7.7736	1.7652	1.7674

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	109.203	O1	C2	H8	109.896
O1	C2	H9	109.896	O1	C3	C5	109.203
O1	C3	H10	109.896	O1	C3	H11	109.896
C2	O1	C3	113.007	C2	C4	C6	112.348
C2	C4	H12	108.360	C2	C4	H13	108.360
C3	C5	C7	112.348	C3	C5	H14	108.360
C3	C5	H15	108.360	C4	C2	H8	110.317
C4	C2	H9	110.317	C4	C6	H16	111.129
C4	C6	H17	111.223	C4	C6	H18	111.223
C5	C3	H10	110.317	C5	C3	H11	110.317
C5	C7	H19	111.129	C5	C7	H20	111.223
C5	C7	H21	111.223	C6	C4	H12	110.384
C6	C4	H13	110.384	C7	C5	H14	110.384
C7	C5	H15	110.384	H8	C2	H9	107.193
H10	C3	H11	107.193	H12	C4	H13	106.817
H14	C5	H15	106.817	H16	C6	H17	107.680
H16	C6	H18	107.680	H17	C6	H18	107.730
H19	C7	H20	107.680	H19	C7	H21	107.680
H20	C7	H21	107.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.363
2	C	0.006
3	C	0.006
4	C	-0.271
5	C	-0.271
6	C	-0.335
7	C	-0.335
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.126
13	H	0.126
14	H	0.126
15	H	0.126
16	H	0.124
17	H	0.113
18	H	0.113
19	H	0.124
20	H	0.113
21	H	0.113

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	-0.951	0.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.986	0.000	0.000
y	0.000	-43.859	0.000
z	0.000	0.000	-47.363

Traceless
	x	y	z
x	-0.375	0.000	0.000
y	0.000	2.816	0.000
z	0.000	0.000	-2.440

Polar
3z²-r²	-4.881
x²-y²	-2.127
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	9.700	0.000	0.000
y	0.000	13.625	0.000
z	0.000	0.000	10.135

<r²> (average value of r²) Å²

<r²>	432.088
(<r²>)^1/2	20.787

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-312.277573
Energy at 298.15K	-312.293324
HF Energy	-312.277573
Nuclear repulsion energy	326.210229

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3008	6.72
2	A	3120	2985	66.67
3	A	3093	2959	11.34
4	A	3055	2922	2.12
5	A	3048	2916	7.69
6	A	3002	2872	8.42
7	A	2970	2841	105.18
8	A	1535	1468	5.28
9	A	1513	1447	2.75
10	A	1497	1432	9.28
11	A	1483	1419	0.86
12	A	1465	1401	1.51
13	A	1418	1356	2.89
14	A	1381	1321	0.01
15	A	1321	1263	3.58
16	A	1283	1228	0.51
17	A	1191	1139	8.27
18	A	1154	1104	11.10
19	A	1099	1052	7.30
20	A	972	929	8.20
21	A	928	887	7.15
22	A	912	873	0.00
23	A	761	728	0.30
24	A	491	469	0.10
25	A	340	325	0.36
26	A	266	254	0.54
27	A	150	143	0.01
28	A	117	112	0.02
29	A	39	38	0.00
30	B	3145	3008	53.36
31	B	3120	2985	31.37
32	B	3093	2958	30.45
33	B	3054	2921	73.56
34	B	3048	2916	58.49
35	B	2999	2868	107.47
36	B	2960	2831	15.85
37	B	1513	1448	0.06
38	B	1510	1444	19.74
39	B	1496	1431	7.48
40	B	1483	1419	6.41
41	B	1419	1357	23.28
42	B	1412	1350	29.77
43	B	1378	1318	6.87
44	B	1315	1258	6.61
45	B	1293	1237	6.17
46	B	1199	1147	145.48
47	B	1184	1132	51.29
48	B	1118	1069	17.15
49	B	1039	994	30.14
50	B	941	900	0.94
51	B	891	853	0.60
52	B	795	760	2.29
53	B	508	486	1.44
54	B	328	314	0.57
55	B	216	206	3.96
56	B	161	154	3.20
57	B	84	80	1.28

Unscaled Zero Point Vibrational Energy (zpe) 42724.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 40865.7 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 wB97X-D/6-311G**

A	B	C
0.17768	0.03767	0.03579

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.131
C2	0.021	1.175	0.900
C3	-0.021	-1.175	0.900
C4	0.000	2.371	-0.034
C5	0.000	-2.371	-0.034
C6	-1.259	2.425	-0.896
C7	1.259	-2.425	-0.896
H8	-0.855	1.205	1.570
H9	0.922	1.203	1.534
H10	0.855	-1.205	1.570
H11	-0.922	-1.203	1.534
H12	0.888	2.324	-0.673
H13	0.086	3.280	0.570
H14	-0.888	-2.324	-0.673
H15	-0.086	-3.280	0.570
H16	-1.242	3.290	-1.564
H17	-1.344	1.523	-1.504
H18	-2.155	2.498	-0.273
H19	1.242	-3.290	-1.564
H20	1.344	-1.523	-1.504
H21	2.155	-2.498	-0.273

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		1.4043	1.4043	2.3768	2.3768	2.9189	2.9189	2.0625	2.0650	2.0625	2.0650	2.6147	3.3107	2.6147	3.3107	3.9037	2.6073	3.3238	3.9037	2.6073	3.3238
C2	1.4043		2.3504	1.5177	3.6670	2.5349	4.2091	1.1032	1.1017	2.6096	2.6353	2.1318	2.1320	3.9427	4.4688	3.4839	2.7863	2.8041	5.2436	3.8478	4.4066
C3	1.4043	2.3504		3.6670	1.5177	4.2091	2.5349	2.6096	2.6353	1.1032	1.1017	3.9427	4.4688	2.1318	2.1320	5.2436	3.8478	4.4066	3.4839	2.7863	2.8041
C4	2.3768	1.5177	3.6670		4.7420	1.5264	5.0328	2.1592	2.1619	4.0118	4.0100	1.0944	1.0951	4.8210	5.6842	2.1738	2.1646	2.1723	5.9942	4.3735	5.3299
C5	2.3768	3.6670	1.5177	4.7420		5.0328	1.5264	4.0118	4.0100	2.1592	2.1619	4.8210	5.6842	1.0944	1.0951	5.9942	4.3735	5.3299	2.1738	2.1646	2.1723
C6	2.9189	2.5349	4.2091	1.5264	5.0328		5.4645	2.7805	3.4861	4.8710	4.3792	2.1603	2.1655	4.7691	6.0062	1.0929	1.0914	1.0945	6.2739	4.7674	6.0232
C7	2.9189	4.2091	2.5349	5.0328	1.5264	5.4645		4.8710	4.3792	2.7805	3.4861	4.7691	6.0062	2.1603	2.1655	6.2739	4.7674	6.0232	1.0929	1.0914	1.0945
H8	2.0625	1.1032	2.6096	2.1592	4.0118	2.7805	4.8710		1.7768	2.9552	2.4093	3.0524	2.4881	4.1821	4.6597	3.7834	3.1288	2.5996	5.8672	4.6611	5.1156
H9	2.0650	1.1017	2.6353	2.1619	4.0100	3.4861	4.3792	1.7768		2.4093	3.0306	2.4756	2.4381	4.5369	4.6950	4.3165	3.8032	3.7962	5.4664	4.1031	4.2986
H10	2.0625	2.6096	1.1032	4.0118	2.1592	4.8710	2.7805	2.9552	2.4093		1.7768	4.1821	4.6597	3.0524	2.4881	5.8672	4.6611	5.1156	3.7834	3.1288	2.5996
H11	2.0650	2.6353	1.1017	4.0100	2.1619	4.3792	3.4861	2.4093	3.0306	1.7768		4.5369	4.6950	2.4756	2.4381	5.4664	4.1031	4.2986	4.3165	3.8032	3.7962
H12	2.6147	2.1318	3.9427	1.0944	4.8210	2.1603	4.7691	3.0524	2.4756	4.1821	4.5369		1.7607	4.9762	5.8228	2.5021	2.5126	3.0742	5.6958	3.9623	5.0020
H13	3.3107	2.1320	4.4688	1.0951	5.6842	2.1655	6.0062	2.4881	2.4381	4.6597	4.6950	1.7607		5.8228	6.5629	2.5129	3.0717	2.5195	7.0042	5.3807	6.1949
H14	2.6147	3.9427	2.1318	4.8210	1.0944	4.7691	2.1603	4.1821	4.5369	3.0524	2.4756	4.9762	5.8228		1.7607	5.6958	3.9623	5.0020	2.5021	2.5126	3.0742
H15	3.3107	4.4688	2.1320	5.6842	1.0951	6.0062	2.1655	4.6597	4.6950	2.4881	2.4381	5.8228	6.5629	1.7607		7.0042	5.3807	6.1949	2.5129	3.0717	2.5195
H16	3.9037	3.4839	5.2436	2.1738	5.9942	1.0929	6.2739	3.7834	4.3165	5.8672	5.4664	2.5021	2.5129	5.6958	7.0042		1.7714	1.7689	7.0335	5.4638	6.8343
H17	2.6073	2.7863	3.8478	2.1646	4.3735	1.0914	4.7674	3.1288	3.8032	4.6611	4.1031	2.5126	3.0717	3.9623	5.3807	1.7714		1.7679	5.4638	4.0618	5.4704
H18	3.3238	2.8041	4.4066	2.1723	5.3299	1.0945	6.0232	2.5996	3.7962	5.1156	4.2986	3.0742	2.5195	5.0020	6.1949	1.7689	1.7679		6.8343	5.4704	6.5984
H19	3.9037	5.2436	3.4839	5.9942	2.1738	6.2739	1.0929	5.8672	5.4664	3.7834	4.3165	5.6958	7.0042	2.5021	2.5129	7.0335	5.4638	6.8343		1.7714	1.7689
H20	2.6073	3.8478	2.7863	4.3735	2.1646	4.7674	1.0914	4.6611	4.1031	3.1288	3.8032	3.9623	5.3807	2.5126	3.0717	5.4638	4.0618	5.4704	1.7714		1.7679
H21	3.3238	4.4066	2.8041	5.3299	2.1723	6.0232	1.0945	5.1156	4.2986	2.5996	3.7962	5.0020	6.1949	3.0742	2.5195	6.8343	5.4704	6.5984	1.7689	1.7679

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	108.795	O1	C2	H8	110.096
O1	C2	H9	110.392	O1	C3	C5	108.795
O1	C3	H10	110.096	O1	C3	H11	110.392
C2	O1	C3	113.613	C2	C4	C6	112.763
C2	C4	H12	108.307	C2	C4	H13	108.283
C3	C5	C7	112.763	C3	C5	H14	108.307
C3	C5	H15	108.283	C4	C2	H8	109.935
C4	C2	H9	110.235	C4	C6	H16	111.102
C4	C6	H17	110.462	C4	C6	H18	110.889
C5	C3	H10	109.935	C5	C3	H11	110.235
C5	C7	H19	111.102	C5	C7	H20	110.462
C5	C7	H21	110.889	C6	C4	H12	109.936
C6	C4	H13	110.306	C7	C5	H14	109.936
C7	C5	H15	110.306	H8	C2	H9	107.381
H10	C3	H11	107.381	H12	C4	H13	107.056
H14	C5	H15	107.056	H16	C6	H17	108.384
H16	C6	H18	107.935	H17	C6	H18	107.956
H19	C7	H20	108.384	H19	C7	H21	107.935
H20	C7	H21	107.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.363
2	C	-0.013
3	C	-0.013
4	C	-0.269
5	C	-0.269
6	C	-0.326
7	C	-0.326
8	H	0.092
9	H	0.102
10	H	0.092
11	H	0.102
12	H	0.126
13	H	0.115
14	H	0.126
15	H	0.115
16	H	0.116
17	H	0.133
18	H	0.106
19	H	0.116
20	H	0.133
21	H	0.106

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	1.034	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.983	0.398	0.000
y	0.398	-44.117	0.000
z	0.000	0.000	-45.885

Traceless
	x	y	z
x	-1.982	0.398	0.000
y	0.398	2.317	0.000
z	0.000	0.000	-0.335

Polar
3z²-r²	-0.670
x²-y²	-2.867
xy	0.398
xz	0.000
yz	0.000

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

	x	y	z
x	10.331	-0.488	0.000
y	-0.488	12.356	0.000
z	0.000	0.000	10.507

<r²> (average value of r²) Å²

<r²>	340.691
(<r²>)^1/2	18.458

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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