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 MP2/CEP-31G

	hartrees
Energy at 0K	-57.218812
Energy at 298.15K	-57.234069
HF Energy	-56.618975
Nuclear repulsion energy	176.179475

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3025	98.60
2	A₁	3067	2963	64.76
3	A₁	3026	2924	34.78
4	A₁	2992	2891	129.48
5	A₁	1548	1496	1.85
6	A₁	1533	1481	9.87
7	A₁	1523	1471	0.23
8	A₁	1464	1415	1.52
9	A₁	1450	1401	2.95
10	A₁	1363	1317	1.08
11	A₁	1180	1140	0.51
12	A₁	1063	1027	0.78
13	A₁	938	907	0.48
14	A₁	910	879	21.14
15	A₁	415	401	1.00
16	A₁	302	292	0.27
17	A₁	98	95	0.36
18	A₂	3144	3038	0.00
19	A₂	3115	3010	0.00
20	A₂	3054	2951	0.00
21	A₂	1530	1478	0.00
22	A₂	1328	1283	0.00
23	A₂	1273	1230	0.00
24	A₂	1172	1133	0.00
25	A₂	914	884	0.00
26	A₂	786	759	0.00
27	A₂	220	213	0.00
28	A₂	121	117	0.00
29	A₂	58	56	0.00
30	B₁	3145	3039	231.74
31	B₁	3115	3010	26.33
32	B₁	3051	2948	131.27
33	B₁	1530	1479	16.49
34	B₁	1330	1285	0.07
35	B₁	1275	1232	0.93
36	B₁	1195	1154	5.55
37	B₁	926	895	2.68
38	B₁	789	762	5.44
39	B₁	223	215	0.35
40	B₁	137	132	10.88
41	B₁	50	49	0.49
42	B₂	3130	3025	36.32
43	B₂	3066	2963	0.17
44	B₂	3025	2924	72.52
45	B₂	2987	2886	15.57
46	B₂	1538	1486	6.34
47	B₂	1531	1480	0.34
48	B₂	1522	1471	1.69
49	B₂	1453	1404	8.97
50	B₂	1423	1375	28.01
51	B₂	1349	1303	22.32
52	B₂	1145	1107	0.41
53	B₂	1075	1039	134.23
54	B₂	1050	1015	28.45
55	B₂	899	869	0.68
56	B₂	490	474	7.85
57	B₂	242	233	1.72

Unscaled Zero Point Vibrational Energy (zpe) 42702.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 41263.6 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 MP2/CEP-31G

A	B	C
0.42827	0.02498	0.02427

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.412
C2	0.000	1.237	-0.415
C3	0.000	-1.237	-0.415
C4	0.000	2.455	0.552
C5	0.000	-2.455	0.552
C6	0.000	3.814	-0.239
C7	0.000	-3.814	-0.239
H8	0.907	1.247	-1.068
H9	-0.907	1.247	-1.068
H10	-0.907	-1.247	-1.068
H11	0.907	-1.247	-1.068
H12	0.898	2.389	1.204
H13	-0.898	2.389	1.204
H14	-0.898	-2.389	1.204
H15	0.898	-2.389	1.204
H16	0.000	4.676	0.462
H17	-0.900	3.897	-0.887
H18	0.900	3.897	-0.887
H19	0.000	-4.676	0.462
H20	0.900	-3.897	-0.887
H21	-0.900	-3.897	-0.887

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		1.4883	1.4883	2.4593	2.4593	3.8691	3.8691	2.1372	2.1372	2.1372	2.1372	2.6720	2.6720	2.6720	2.6720	4.6763	4.2053	4.2053	4.6763	4.2053	4.2053
C2	1.4883		2.4748	1.5552	3.8172	2.5826	5.0545	1.1177	1.1177	2.7239	2.7239	2.1799	2.1799	4.0713	4.0713	3.5487	2.8473	2.8473	5.9781	5.2341	5.2341
C3	1.4883	2.4748		3.8172	1.5552	5.0545	2.5826	2.7239	2.7239	1.1177	1.1177	4.0713	4.0713	2.1799	2.1799	5.9781	5.2341	5.2341	3.5487	2.8473	2.8473
C4	2.4593	1.5552	3.8172		4.9105	1.5721	6.3189	2.2155	2.2155	4.1415	4.1415	1.1111	1.1111	4.9695	4.9695	2.2226	2.2271	2.2271	7.1318	6.5752	6.5752
C5	2.4593	3.8172	1.5552	4.9105		6.3189	1.5721	4.1415	4.1415	2.2155	2.2155	4.9695	4.9695	1.1111	1.1111	7.1318	6.5752	6.5752	2.2226	2.2271	2.2271
C6	3.8691	2.5826	5.0545	1.5721	6.3189		7.6280	2.8464	2.8464	5.2078	5.2078	2.2174	2.2174	6.4313	6.4313	1.1109	1.1126	1.1126	8.5189	7.7904	7.7904
C7	3.8691	5.0545	2.5826	6.3189	1.5721	7.6280		5.2078	5.2078	2.8464	2.8464	6.4313	6.4313	2.2174	2.2174	8.5189	7.7904	7.7904	1.1109	1.1126	1.1126
H8	2.1372	1.1177	2.7239	2.2155	4.1415	2.8464	5.2078		1.8137	3.0832	2.4933	2.5429	3.1181	4.6513	4.2871	3.8633	3.2130	2.6566	6.1840	5.1469	5.4550
H9	2.1372	1.1177	2.7239	2.2155	4.1415	2.8464	5.2078	1.8137		2.4933	3.0832	3.1181	2.5429	4.2871	4.6513	3.8633	2.6566	3.2130	6.1840	5.4550	5.1469
H10	2.1372	2.7239	1.1177	4.1415	2.2155	5.2078	2.8464	3.0832	2.4933		1.8137	4.6513	4.2871	2.5429	3.1181	6.1840	5.1469	5.4550	3.8633	3.2130	2.6566
H11	2.1372	2.7239	1.1177	4.1415	2.2155	5.2078	2.8464	2.4933	3.0832	1.8137		4.2871	4.6513	3.1181	2.5429	6.1840	5.4550	5.1469	3.8633	2.6566	3.2130
H12	2.6720	2.1799	4.0713	1.1111	4.9695	2.2174	6.4313	2.5429	3.1181	4.6513	4.2871		1.7951	5.1039	4.7778	2.5664	3.1429	2.5779	7.1602	6.6245	6.8641
H13	2.6720	2.1799	4.0713	1.1111	4.9695	2.2174	6.4313	3.1181	2.5429	4.2871	4.6513	1.7951		4.7778	5.1039	2.5664	2.5779	3.1429	7.1602	6.8641	6.6245
H14	2.6720	4.0713	2.1799	4.9695	1.1111	6.4313	2.2174	4.6513	4.2871	2.5429	3.1181	5.1039	4.7778		1.7951	7.1602	6.6245	6.8641	2.5664	3.1429	2.5779
H15	2.6720	4.0713	2.1799	4.9695	1.1111	6.4313	2.2174	4.2871	4.6513	3.1181	2.5429	4.7778	5.1039	1.7951		7.1602	6.8641	6.6245	2.5664	2.5779	3.1429
H16	4.6763	3.5487	5.9781	2.2226	7.1318	1.1109	8.5189	3.8633	3.8633	6.1840	6.1840	2.5664	2.5664	7.1602	7.1602		1.7993	1.7993	9.3520	8.7251	8.7251
H17	4.2053	2.8473	5.2341	2.2271	6.5752	1.1126	7.7904	3.2130	2.6566	5.1469	5.4550	3.1429	2.5779	6.6245	6.8641	1.7993		1.8007	8.7251	7.9994	7.7941
H18	4.2053	2.8473	5.2341	2.2271	6.5752	1.1126	7.7904	2.6566	3.2130	5.4550	5.1469	2.5779	3.1429	6.8641	6.6245	1.7993	1.8007		8.7251	7.7941	7.9994
H19	4.6763	5.9781	3.5487	7.1318	2.2226	8.5189	1.1109	6.1840	6.1840	3.8633	3.8633	7.1602	7.1602	2.5664	2.5664	9.3520	8.7251	8.7251		1.7993	1.7993
H20	4.2053	5.2341	2.8473	6.5752	2.2271	7.7904	1.1126	5.1469	5.4550	3.2130	2.6566	6.6245	6.8641	3.1429	2.5779	8.7251	7.9994	7.7941	1.7993		1.8007
H21	4.2053	5.2341	2.8473	6.5752	2.2271	7.7904	1.1126	5.4550	5.1469	2.6566	3.2130	6.8641	6.6245	2.5779	3.1429	8.7251	7.7941	7.9994	1.7993	1.8007

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	107.793	O1	C2	H8	109.369
O1	C2	H9	109.369	O1	C3	C5	107.793
O1	C3	H10	109.369	O1	C3	H11	109.369
C2	O1	C3	112.489	C2	C4	C6	111.351
C2	C4	H12	108.538	C2	C4	H13	108.538
C3	C5	C7	111.351	C3	C5	H14	108.538
C3	C5	H15	108.538	C4	C2	H8	110.913
C4	C2	H9	110.913	C4	C6	H16	110.694
C4	C6	H17	110.953	C4	C6	H18	110.953
C5	C3	H10	110.913	C5	C3	H11	110.913
C5	C7	H19	110.694	C5	C7	H20	110.953
C5	C7	H21	110.953	C6	C4	H12	110.279
C6	C4	H13	110.279	C7	C5	H14	110.279
C7	C5	H15	110.279	H8	C2	H9	108.464
H10	C3	H11	108.464	H12	C4	H13	107.758
H14	C5	H15	107.758	H16	C6	H17	108.038
H16	C6	H18	108.038	H17	C6	H18	108.044
H19	C7	H20	108.038	H19	C7	H21	108.038
H20	C7	H21	108.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-57.219528
Energy at 298.15K	-57.235006
HF Energy	-56.619261
Nuclear repulsion energy	182.163880

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3047	27.43
2	A	3126	3021	111.95
3	A	3110	3005	0.13
4	A	3060	2957	6.08
5	A	3042	2939	6.41
6	A	3028	2926	19.42
7	A	2992	2891	139.47
8	A	1542	1490	1.51
9	A	1537	1485	6.85
10	A	1520	1469	4.70
11	A	1503	1453	0.36
12	A	1459	1410	3.13
13	A	1438	1389	0.63
14	A	1410	1362	0.22
15	A	1320	1276	0.34
16	A	1260	1217	0.07
17	A	1181	1141	0.55
18	A	1144	1106	3.44
19	A	1091	1054	4.69
20	A	943	912	0.82
21	A	907	876	4.73
22	A	891	861	10.81
23	A	751	725	0.86
24	A	461	446	0.01
25	A	318	308	0.45
26	A	254	246	0.48
27	A	148	143	0.18
28	A	103	100	0.09
29	A	40	38	0.00
30	B	3153	3047	90.68
31	B	3126	3021	91.29
32	B	3110	3005	40.15
33	B	3058	2954	187.23
34	B	3041	2938	79.75
35	B	3028	2926	77.06
36	B	2987	2886	8.24
37	B	1536	1484	7.90
38	B	1532	1480	1.94
39	B	1519	1468	9.73
40	B	1503	1453	6.87
41	B	1448	1400	13.92
42	B	1412	1364	2.90
43	B	1399	1352	47.40
44	B	1314	1269	0.43
45	B	1261	1219	4.59
46	B	1186	1146	4.43
47	B	1128	1090	0.21
48	B	1108	1071	64.07
49	B	1013	979	98.44
50	B	947	915	0.68
51	B	879	849	0.51
52	B	798	771	2.81
53	B	479	463	2.06
54	B	310	300	1.35
55	B	212	205	2.73
56	B	147	142	9.12
57	B	69	67	2.96

Unscaled Zero Point Vibrational Energy (zpe) 42717.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 41277.4 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 MP2/CEP-31G

A	B	C
0.16816	0.03530	0.03345

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.000	1.239	0.937
C3	-0.000	-1.239	0.937
C4	0.000	2.453	-0.036
C5	0.000	-2.453	-0.036
C6	-1.297	2.512	-0.918
C7	1.297	-2.512	-0.918
H8	-0.908	1.247	1.589
H9	0.909	1.244	1.587
H10	0.908	-1.247	1.589
H11	-0.909	-1.244	1.587
H12	0.900	2.379	-0.685
H13	0.092	3.382	0.573
H14	-0.900	-2.379	-0.685
H15	-0.092	-3.382	0.573
H16	-1.274	3.396	-1.593
H17	-1.383	1.594	-1.533
H18	-2.204	2.590	-0.276
H19	1.274	-3.396	-1.593
H20	1.383	-1.594	-1.533
H21	2.204	-2.590	-0.276

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		1.4895	1.4895	2.4572	2.4572	3.0088	3.0088	2.1365	2.1338	2.1365	2.1338	2.6654	3.4149	2.6654	3.4149	4.0070	2.6753	3.4225	4.0070	2.6753	3.4225
C2	1.4895		2.4777	1.5564	3.8180	2.5977	4.3814	1.1176	1.1167	2.7255	2.7225	2.1778	2.1762	4.0663	4.6364	3.5609	2.8540	2.8559	5.4318	4.0055	4.5812
C3	1.4895	2.4777		3.8180	1.5564	4.3814	2.5977	2.7255	2.7225	1.1176	1.1167	4.0663	4.6364	2.1778	2.1762	5.4318	4.0055	4.5812	3.5609	2.8540	2.8559
C4	2.4572	1.5564	3.8180		4.9057	1.5694	5.2070	2.2178	2.2188	4.1420	4.1385	1.1118	1.1150	4.9579	5.8675	2.2217	2.2114	2.2208	6.1847	4.5314	5.5085
C5	2.4572	3.8180	1.5564	4.9057		5.2070	1.5694	4.1420	4.1385	2.2178	2.2188	4.9579	5.8675	1.1118	1.1150	6.1847	4.5314	5.5085	2.2217	2.2114	2.2208
C6	3.0088	2.5977	4.3814	1.5694	5.2070		5.6549	2.8347	3.5707	5.0280	4.5318	2.2132	2.2157	4.9134	6.1984	1.1119	1.1086	1.1133	6.4785	4.9423	6.2209
C7	3.0088	4.3814	2.5977	5.2070	1.5694	5.6549		5.0280	4.5318	2.8347	3.5707	4.9134	6.1984	2.2132	2.2157	6.4785	4.9423	6.2209	1.1119	1.1086	1.1133
H8	2.1365	1.1176	2.7255	2.2178	4.1420	2.8347	5.0280		1.8165	3.0855	2.4912	3.1177	2.5673	4.2805	4.8094	3.8566	3.1770	2.6381	6.0367	4.8031	5.2805
H9	2.1338	1.1167	2.7225	2.2188	4.1385	3.5707	4.5318	1.8165		2.4912	3.0807	2.5403	2.5036	4.6435	4.8407	4.4169	3.8874	3.8691	5.6367	4.2449	4.4552
H10	2.1365	2.7255	1.1176	4.1420	2.2178	5.0280	2.8347	3.0855	2.4912		1.8165	4.2805	4.8094	3.1177	2.5673	6.0367	4.8031	5.2805	3.8566	3.1770	2.6381
H11	2.1338	2.7225	1.1167	4.1385	2.2188	4.5318	3.5707	2.4912	3.0807	1.8165		4.6435	4.8407	2.5403	2.5036	5.6367	4.2449	4.4552	4.4169	3.8874	3.8691
H12	2.6654	2.1778	4.0663	1.1118	4.9579	2.2132	4.9134	3.1177	2.5403	4.2805	4.6435		1.8000	5.0877	5.9802	2.5658	2.5587	3.1373	5.8578	4.0919	5.1538
H13	3.4149	2.1762	4.6364	1.1150	5.8675	2.2157	6.1984	2.5673	2.5036	4.8094	4.8407	1.8000		5.9802	6.7670	2.5610	3.1319	2.5729	7.2129	5.5559	6.3910
H14	2.6654	4.0663	2.1778	4.9579	1.1118	4.9134	2.2132	4.2805	4.6435	3.1177	2.5403	5.0877	5.9802		1.8000	5.8578	4.0919	5.1538	2.5658	2.5587	3.1373
H15	3.4149	4.6364	2.1762	5.8675	1.1150	6.1984	2.2157	4.8094	4.8407	2.5673	2.5036	5.9802	6.7670	1.8000		7.2129	5.5559	6.3910	2.5610	3.1319	2.5729
H16	4.0070	3.5609	5.4318	2.2217	6.1847	1.1119	6.4785	3.8566	4.4169	6.0367	5.6367	2.5658	2.5610	5.8578	7.2129		1.8054	1.8019	7.2534	5.6535	7.0466
H17	2.6753	2.8540	4.0055	2.2114	4.5314	1.1086	4.9423	3.1770	3.8874	4.8031	4.2449	2.5587	3.1319	4.0919	5.5559	1.8054		1.8013	5.6535	4.2211	5.6526
H18	3.4225	2.8559	4.5812	2.2208	5.5085	1.1133	6.2209	2.6381	3.8691	5.2805	4.4552	3.1373	2.5729	5.1538	6.3910	1.8019	1.8013		7.0466	5.6526	6.8010
H19	4.0070	5.4318	3.5609	6.1847	2.2217	6.4785	1.1119	6.0367	5.6367	3.8566	4.4169	5.8578	7.2129	2.5658	2.5610	7.2534	5.6535	7.0466		1.8054	1.8019
H20	2.6753	4.0055	2.8540	4.5314	2.2114	4.9423	1.1086	4.8031	4.2449	3.1770	3.8874	4.0919	5.5559	2.5587	3.1319	5.6535	4.2211	5.6526	1.8054		1.8013
H21	3.4225	4.5812	2.8559	5.5085	2.2208	6.2209	1.1133	5.2805	4.4552	2.6381	3.8691	5.1538	6.3910	3.1373	2.5729	7.0466	5.6526	6.8010	1.8019	1.8013

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	107.539	O1	C2	H8	109.241
O1	C2	H9	109.085	O1	C3	C5	107.539
O1	C3	H10	109.241	O1	C3	H11	109.085
C2	O1	C3	112.553	C2	C4	C6	112.415
C2	C4	H12	108.266	C2	C4	H13	107.960
C3	C5	C7	112.415	C3	C5	H14	108.266
C3	C5	H15	107.960	C4	C2	H8	111.008
C4	C2	H9	111.145	C4	C6	H16	110.748
C4	C6	H17	110.146	C4	C6	H18	110.597
C5	C3	H10	111.008	C5	C3	H11	111.145
C5	C7	H19	110.748	C5	C7	H20	110.146
C5	C7	H21	110.597	C6	C4	H12	110.098
C6	C4	H13	110.100	C7	C5	H14	110.098
C7	C5	H15	110.100	H8	C2	H9	108.782
H10	C3	H11	108.782	H12	C4	H13	107.864
H14	C5	H15	107.864	H16	C6	H17	108.800
H16	C6	H18	108.146	H17	C6	H18	108.334
H19	C7	H20	108.800	H19	C7	H21	108.146
H20	C7	H21	108.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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