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/LANL2DZ

	hartrees
Energy at 0K	-310.761223
Energy at 298.15K	-310.776517
HF Energy	-310.117009
Nuclear repulsion energy	307.175998

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	3008	68.92
2	A₁	3056	2943	52.79
3	A₁	3016	2905	26.56
4	A₁	2982	2872	105.47
5	A₁	1556	1498	3.87
6	A₁	1545	1488	7.80
7	A₁	1535	1478	1.80
8	A₁	1469	1415	2.37
9	A₁	1452	1399	2.85
10	A₁	1373	1323	0.84
11	A₁	1180	1137	0.54
12	A₁	1060	1021	0.59
13	A₁	936	901	0.23
14	A₁	904	870	21.38
15	A₁	417	402	0.98
16	A₁	304	293	0.24
17	A₁	100	96	0.38
18	A₂	3128	3012	0.00
19	A₂	3104	2989	0.00
20	A₂	3036	2924	0.00
21	A₂	1543	1486	0.00
22	A₂	1328	1279	0.00
23	A₂	1281	1234	0.00
24	A₂	1179	1136	0.00
25	A₂	924	890	0.00
26	A₂	797	767	0.00
27	A₂	225	217	0.00
28	A₂	121	116	0.00
29	A₂	57	55	0.00
30	B₁	3128	3013	176.28
31	B₁	3104	2989	6.24
32	B₁	3035	2923	103.72
33	B₁	1543	1486	18.35
34	B₁	1332	1282	0.03
35	B₁	1284	1237	0.75
36	B₁	1202	1157	5.80
37	B₁	936	901	2.36
38	B₁	800	771	5.37
39	B₁	228	220	0.32
40	B₁	138	133	10.39
41	B₁	50	48	0.61
42	B₂	3123	3008	28.32
43	B₂	3055	2943	0.65
44	B₂	3016	2905	59.91
45	B₂	2977	2868	13.41
46	B₂	1549	1491	7.88
47	B₂	1541	1484	0.00
48	B₂	1534	1477	1.66
49	B₂	1459	1405	15.45
50	B₂	1424	1371	23.17
51	B₂	1358	1308	14.66
52	B₂	1147	1105	0.05
53	B₂	1069	1030	139.18
54	B₂	1047	1009	29.53
55	B₂	901	868	1.02
56	B₂	495	476	7.52
57	B₂	246	237	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42724.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 41148.3 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 MP2/LANL2DZ

A	B	C
0.43486	0.02520	0.02449

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.396
C2	0.000	1.237	-0.424
C3	0.000	-1.237	-0.424
C4	0.000	2.438	0.547
C5	0.000	-2.438	0.547
C6	0.000	3.799	-0.222
C7	0.000	-3.799	-0.222
H8	0.902	1.252	-1.073
H9	-0.902	1.252	-1.073
H10	-0.902	-1.252	-1.073
H11	0.902	-1.252	-1.073
H12	0.893	2.367	1.195
H13	-0.893	2.367	1.195
H14	-0.893	-2.367	1.195
H15	0.893	-2.367	1.195
H16	0.000	4.647	0.486
H17	-0.896	3.890	-0.864
H18	0.896	3.890	-0.864
H19	0.000	-4.647	0.486
H20	0.896	-3.890	-0.864
H21	-0.896	-3.890	-0.864

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		1.4842	1.4842	2.4431	2.4431	3.8487	3.8487	2.1304	2.1304	2.1304	2.1304	2.6525	2.6525	2.6525	2.6525	4.6477	4.1860	4.1860	4.6477	4.1860	4.1860
C2	1.4842		2.4744	1.5447	3.8018	2.5695	5.0400	1.1115	1.1115	2.7259	2.7259	2.1663	2.1663	4.0502	4.0502	3.5289	2.8344	2.8344	5.9539	5.2234	5.2234
C3	1.4842	2.4744		3.8018	1.5447	5.0400	2.5695	2.7259	2.7259	1.1115	1.1115	4.0502	4.0502	2.1663	2.1663	5.9539	5.2234	5.2234	3.5289	2.8344	2.8344
C4	2.4431	1.5447	3.8018		4.8769	1.5627	6.2845	2.2016	2.2016	4.1300	4.1300	1.1052	1.1052	4.9299	4.9299	2.2092	2.2141	2.2141	7.0855	6.5455	6.5455
C5	2.4431	3.8018	1.5447	4.8769		6.2845	1.5627	4.1300	4.1300	2.2016	2.2016	4.9299	4.9299	1.1052	1.1052	7.0855	6.5455	6.5455	2.2092	2.2141	2.2141
C6	3.8487	2.5695	5.0400	1.5627	6.2845		7.5976	2.8329	2.8329	5.2006	5.2006	2.2036	2.2036	6.3887	6.3887	1.1046	1.1061	1.1061	8.4752	7.7674	7.7674
C7	3.8487	5.0400	2.5695	6.2845	1.5627	7.5976		5.2006	5.2006	2.8329	2.8329	6.3887	6.3887	2.2036	2.2036	8.4752	7.7674	7.7674	1.1046	1.1061	1.1061
H8	2.1304	1.1115	2.7259	2.2016	4.1300	2.8329	5.2006		1.8046	3.0862	2.5036	2.5270	3.0996	4.6321	4.2703	3.8432	3.1994	2.6464	6.1674	5.1460	5.4510
H9	2.1304	1.1115	2.7259	2.2016	4.1300	2.8329	5.2006	1.8046		2.5036	3.0862	3.0996	2.5270	4.2703	4.6321	3.8432	2.6464	3.1994	6.1674	5.4510	5.1460
H10	2.1304	2.7259	1.1115	4.1300	2.2016	5.2006	2.8329	3.0862	2.5036		1.8046	4.6321	4.2703	2.5270	3.0996	6.1674	5.1460	5.4510	3.8432	3.1994	2.6464
H11	2.1304	2.7259	1.1115	4.1300	2.2016	5.2006	2.8329	2.5036	3.0862	1.8046		4.2703	4.6321	3.0996	2.5270	6.1674	5.4510	5.1460	3.8432	2.6464	3.1994
H12	2.6525	2.1663	4.0502	1.1052	4.9299	2.2036	6.3887	2.5270	3.0996	4.6321	4.2703		1.7851	5.0585	4.7330	2.5493	3.1241	2.5617	7.1053	6.5867	6.8252
H13	2.6525	2.1663	4.0502	1.1052	4.9299	2.2036	6.3887	3.0996	2.5270	4.2703	4.6321	1.7851		4.7330	5.0585	2.5493	2.5617	3.1241	7.1053	6.8252	6.5867
H14	2.6525	4.0502	2.1663	4.9299	1.1052	6.3887	2.2036	4.6321	4.2703	2.5270	3.0996	5.0585	4.7330		1.7851	7.1053	6.5867	6.8252	2.5493	3.1241	2.5617
H15	2.6525	4.0502	2.1663	4.9299	1.1052	6.3887	2.2036	4.2703	4.6321	3.0996	2.5270	4.7330	5.0585	1.7851		7.1053	6.8252	6.5867	2.5493	2.5617	3.1241
H16	4.6477	3.5289	5.9539	2.2092	7.0855	1.1046	8.4752	3.8432	3.8432	6.1674	6.1674	2.5493	2.5493	7.1053	7.1053		1.7885	1.7885	9.2936	8.6892	8.6892
H17	4.1860	2.8344	5.2234	2.2141	6.5455	1.1061	7.7674	3.1994	2.6464	5.1460	5.4510	3.1241	2.5617	6.5867	6.8252	1.7885		1.7914	8.6892	7.9835	7.7800
H18	4.1860	2.8344	5.2234	2.2141	6.5455	1.1061	7.7674	2.6464	3.1994	5.4510	5.1460	2.5617	3.1241	6.8252	6.5867	1.7885	1.7914		8.6892	7.7800	7.9835
H19	4.6477	5.9539	3.5289	7.0855	2.2092	8.4752	1.1046	6.1674	6.1674	3.8432	3.8432	7.1053	7.1053	2.5493	2.5493	9.2936	8.6892	8.6892		1.7885	1.7885
H20	4.1860	5.2234	2.8344	6.5455	2.2141	7.7674	1.1061	5.1460	5.4510	3.1994	2.6464	6.5867	6.8252	3.1241	2.5617	8.6892	7.9835	7.7800	1.7885		1.7914
H21	4.1860	5.2234	2.8344	6.5455	2.2141	7.7674	1.1061	5.4510	5.1460	2.6464	3.1994	6.8252	6.5867	2.5617	3.1241	8.6892	7.7800	7.9835	1.7885	1.7914

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	107.514	O1	C2	H8	109.478
O1	C2	H9	109.478	O1	C3	C5	107.514
O1	C3	H10	109.478	O1	C3	H11	109.478
C2	O1	C3	112.936	C2	C4	C6	111.562
C2	C4	H12	108.535	C2	C4	H13	108.535
C3	C5	C7	111.562	C3	C5	H14	108.535
C3	C5	H15	108.535	C4	C2	H8	110.908
C4	C2	H9	110.908	C4	C6	H16	110.663
C4	C6	H17	110.959	C4	C6	H18	110.959
C5	C3	H10	110.908	C5	C3	H11	110.908
C5	C7	H19	110.663	C5	C7	H20	110.959
C5	C7	H21	110.959	C6	C4	H12	110.189
C6	C4	H13	110.189	C7	C5	H14	110.189
C7	C5	H15	110.189	H8	C2	H9	108.538
H10	C3	H11	108.538	H12	C4	H13	107.727
H14	C5	H15	107.727	H16	C6	H17	107.998
H16	C6	H18	107.998	H17	C6	H18	108.145
H19	C7	H20	107.998	H19	C7	H21	107.998
H20	C7	H21	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-310.761598
Energy at 298.15K	-310.777089
HF Energy	-310.116630
Nuclear repulsion energy	317.927229

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3029	12.87
2	A	3116	3001	86.66
3	A	3095	2981	5.67
4	A	3046	2933	8.48
5	A	3031	2919	2.31
6	A	3020	2909	12.33
7	A	2985	2875	117.89
8	A	1551	1494	4.21
9	A	1549	1492	7.38
10	A	1533	1476	4.26
11	A	1512	1456	0.41
12	A	1464	1410	3.81
13	A	1441	1387	1.22
14	A	1417	1365	0.02
15	A	1323	1274	0.27
16	A	1265	1218	0.07
17	A	1187	1143	0.61
18	A	1145	1103	3.85
19	A	1090	1050	5.12
20	A	952	917	1.31
21	A	904	871	3.49
22	A	887	854	10.50
23	A	752	725	1.33
24	A	465	448	0.02
25	A	324	312	0.46
26	A	256	247	0.66
27	A	147	142	0.21
28	A	105	101	0.06
29	A	37	36	0.00
30	B	3145	3029	63.34
31	B	3117	3002	53.27
32	B	3095	2981	35.90
33	B	3044	2932	156.50
34	B	3031	2919	55.97
35	B	3020	2909	59.76
36	B	2981	2871	8.07
37	B	1550	1493	8.24
38	B	1540	1483	1.09
39	B	1530	1474	10.60
40	B	1512	1456	8.65
41	B	1453	1399	17.18
42	B	1417	1364	0.60
43	B	1404	1352	43.01
44	B	1317	1268	0.38
45	B	1268	1221	5.14
46	B	1192	1148	4.83
47	B	1132	1090	0.47
48	B	1103	1062	56.99
49	B	1011	974	111.02
50	B	956	920	0.56
51	B	877	845	0.67
52	B	805	776	2.87
53	B	485	467	2.29
54	B	318	306	1.43
55	B	215	207	3.34
56	B	144	139	8.24
57	B	65	63	2.96

Unscaled Zero Point Vibrational Energy (zpe) 42733.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 41156.8 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/LANL2DZ

A	B	C
0.17066	0.03552	0.03385

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.104
C2	0.020	1.238	0.926
C3	-0.020	-1.238	0.926
C4	0.000	2.438	-0.048
C5	0.000	-2.438	-0.048
C6	-1.311	2.500	-0.893
C7	1.311	-2.500	-0.893
H8	-0.870	1.253	1.592
H9	0.937	1.245	1.551
H10	0.870	-1.253	1.592
H11	-0.937	-1.245	1.551
H12	0.878	2.358	-0.716
H13	0.112	3.367	0.547
H14	-0.878	-2.358	-0.716
H15	-0.112	-3.367	0.547
H16	-1.294	3.365	-1.580
H17	-1.422	1.577	-1.485
H18	-2.194	2.602	-0.233
H19	1.294	-3.365	-1.580
H20	1.422	-1.577	-1.485
H21	2.194	-2.602	-0.233

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		1.4859	1.4859	2.4432	2.4432	2.9934	2.9934	2.1306	2.1269	2.1306	2.1269	2.6464	3.3981	2.6464	3.3981	3.9792	2.6520	3.4199	3.9792	2.6520	3.4199
C2	1.4859		2.4763	1.5461	3.8033	2.5824	4.3524	1.1117	1.1105	2.7147	2.7339	2.1648	2.1647	4.0536	4.6227	3.5397	2.8291	2.8466	5.3934	3.9621	4.5622
C3	1.4859	2.4763		3.8033	1.5461	4.3524	2.5824	2.7147	2.7339	1.1117	1.1105	4.0536	4.6227	2.1648	2.1647	5.3934	3.9621	4.5622	3.5397	2.8291	2.8466
C4	2.4432	1.5461	3.8033		4.8769	1.5602	5.1785	2.2033	2.2050	4.1319	4.1240	1.1060	1.1088	4.9215	5.8372	2.2088	2.1973	2.2075	6.1399	4.4951	5.5001
C5	2.4432	3.8033	1.5461	4.8769		5.1785	1.5602	4.1319	4.1240	2.2033	2.2050	4.9215	5.8372	1.1060	1.1088	6.1399	4.4951	5.5001	2.2088	2.1973	2.2075
C6	2.9934	2.5824	4.3524	1.5602	5.1785		5.6452	2.8149	3.5497	5.0009	4.4876	2.2004	2.2015	4.8801	6.1590	1.1052	1.1024	1.1066	6.4537	4.9434	6.2243
C7	2.9934	4.3524	2.5824	5.1785	1.5602	5.6452		5.0009	4.4876	2.8149	3.5497	4.8801	6.1590	2.2004	2.2015	6.4537	4.9434	6.2243	1.1052	1.1024	1.1066
H8	2.1306	1.1117	2.7147	2.2033	4.1319	2.8149	5.0009		1.8075	3.0500	2.4991	3.0992	2.5550	4.2853	4.7971	3.8348	3.1427	2.6279	6.0056	4.7670	5.2511
H9	2.1269	1.1105	2.7339	2.2050	4.1240	3.5497	4.4876	1.8075		2.4991	3.1171	2.5266	2.4889	4.6281	4.8358	4.3907	3.8594	3.8508	5.5846	4.1732	4.4232
H10	2.1306	2.7147	1.1117	4.1319	2.2033	5.0009	2.8149	3.0500	2.4991		1.8075	4.2853	4.7971	3.0992	2.5550	6.0056	4.7670	5.2511	3.8348	3.1427	2.6279
H11	2.1269	2.7339	1.1105	4.1240	2.2050	4.4876	3.5497	2.4991	3.1171	1.8075		4.6281	4.8358	2.5266	2.4889	5.5846	4.1732	4.4232	4.3907	3.8594	3.8508
H12	2.6464	2.1648	4.0536	1.1060	4.9215	2.2004	4.8801	3.0992	2.5266	4.2853	4.6281		1.7892	5.0320	5.9457	2.5451	2.5480	3.1189	5.8024	4.0455	5.1539
H13	3.3981	2.1647	4.6227	1.1088	5.8372	2.2015	6.1590	2.5550	2.4889	4.7971	4.8358	1.7892		5.9457	6.7383	2.5494	3.1121	2.5511	7.1584	5.5033	6.3698
H14	2.6464	4.0536	2.1648	4.9215	1.1060	4.8801	2.2004	4.2853	4.6281	3.0992	2.5266	5.0320	5.9457		1.7892	5.8024	4.0455	5.1539	2.5451	2.5480	3.1189
H15	3.3981	4.6227	2.1647	5.8372	1.1088	6.1590	2.2015	4.7971	4.8358	2.5550	2.4889	5.9457	6.7383	1.7892		7.1584	5.5033	6.3698	2.5494	3.1121	2.5511
H16	3.9792	3.5397	5.3934	2.2088	6.1399	1.1052	6.4537	3.8348	4.3907	6.0056	5.5846	2.5451	2.5494	5.8024	7.1584		1.7954	1.7905	7.2100	5.6396	7.0412
H17	2.6520	2.8291	3.9621	2.1973	4.4951	1.1024	4.9434	3.1427	3.8594	4.7670	4.1732	2.5480	3.1121	4.0455	5.5033	1.7954		1.7920	5.6396	4.2468	5.6657
H18	3.4199	2.8466	4.5622	2.2075	5.5001	1.1066	6.2243	2.6279	3.8508	5.2511	4.4232	3.1189	2.5511	5.1539	6.3698	1.7905	1.7920		7.0412	5.6657	6.8064
H19	3.9792	5.3934	3.5397	6.1399	2.2088	6.4537	1.1052	6.0056	5.5846	3.8348	4.3907	5.8024	7.1584	2.5451	2.5494	7.2100	5.6396	7.0412		1.7954	1.7905
H20	2.6520	3.9621	2.8291	4.4951	2.1973	4.9434	1.1024	4.7670	4.1732	3.1427	3.8594	4.0455	5.5033	2.5480	3.1121	5.6396	4.2468	5.6657	1.7954		1.7920
H21	3.4199	4.5622	2.8466	5.5001	2.2075	6.2243	1.1066	5.2511	4.4232	2.6279	3.8508	5.1539	6.3698	3.1189	2.5511	7.0412	5.6657	6.8064	1.7905	1.7920

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	107.363	O1	C2	H8	109.374
O1	C2	H9	109.148	O1	C3	C5	107.363
O1	C3	H10	109.374	O1	C3	H11	109.148
C2	O1	C3	112.876	C2	C4	C6	112.472
C2	C4	H12	108.277	C2	C4	H13	108.118
C3	C5	C7	112.472	C3	C5	H14	108.277
C3	C5	H15	108.118	C4	C2	H8	110.930
C4	C2	H9	111.135	C4	C6	H16	110.776
C4	C6	H17	110.041	C4	C6	H18	110.589
C5	C3	H10	110.930	C5	C3	H11	111.135
C5	C7	H19	110.776	C5	C7	H20	110.041
C5	C7	H21	110.589	C6	C4	H12	110.068
C6	C4	H13	109.995	C7	C5	H14	110.068
C7	C5	H15	109.995	H8	C2	H9	108.854
H10	C3	H11	108.854	H12	C4	H13	107.772
H14	C5	H15	107.772	H16	C6	H17	108.834
H16	C6	H18	108.101	H17	C6	H18	108.433
H19	C7	H20	108.834	H19	C7	H21	108.101
H20	C7	H21	108.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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