CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-274.935162
Energy at 298.15K	-274.952514
HF Energy	-274.286707
Nuclear repulsion energy	304.406547

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3002	50.84
2	A₁	3053	2921	16.34
3	A₁	3042	2911	124.74
4	A₁	3030	2899	28.77
5	A₁	3022	2892	0.17
6	A₁	1587	1518	6.88
7	A₁	1575	1507	0.69
8	A₁	1565	1497	0.01
9	A₁	1559	1492	0.01
10	A₁	1484	1420	2.99
11	A₁	1441	1379	0.86
12	A₁	1377	1318	0.02
13	A₁	1191	1140	0.99
14	A₁	1099	1052	0.49
15	A₁	1012	969	0.02
16	A₁	944	904	1.15
17	A₁	427	409	0.05
18	A₁	307	294	0.00
19	A₁	102	98	0.01
20	A₂	3136	3001	0.00
21	A₂	3089	2955	0.00
22	A₂	3062	2930	0.00
23	A₂	1573	1505	0.00
24	A₂	1374	1315	0.00
25	A₂	1364	1305	0.00
26	A₂	1305	1249	0.00
27	A₂	1067	1021	0.00
28	A₂	890	851	0.00
29	A₂	763	730	0.00
30	A₂	248	237	0.00
31	A₂	140	134	0.00
32	A₂	76	72	0.00
33	B₁	3136	3001	122.86
34	B₁	3099	2965	120.26
35	B₁	3075	2942	0.02
36	B₁	3055	2923	0.10
37	B₁	1573	1505	12.67
38	B₁	1377	1318	0.77
39	B₁	1345	1287	0.23
40	B₁	1278	1223	0.02
41	B₁	983	941	0.72
42	B₁	809	774	1.18
43	B₁	744	712	4.81
44	B₁	250	239	0.00
45	B₁	145	139	0.00
46	B₁	62	60	0.00
47	B₂	3138	3002	33.27
48	B₂	3052	2920	45.09
49	B₂	3041	2910	0.26
50	B₂	3024	2893	0.01
51	B₂	1582	1513	0.90
52	B₂	1569	1501	2.01
53	B₂	1560	1492	0.14
54	B₂	1484	1420	1.95
55	B₂	1437	1375	0.71
56	B₂	1422	1361	1.46
57	B₂	1316	1259	0.50
58	B₂	1128	1079	7.08
59	B₂	1100	1053	0.85
60	B₂	1063	1017	0.04
61	B₂	899	860	1.69
62	B₂	494	472	0.09
63	B₂	251	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48766.0 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 46659.3 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 MP2/6-31G

A	B	C
0.39635	0.02366	0.02301

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

Geometric Data calculated at MP2/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
C2	0.000	1.292	-0.348
C3	0.000	-1.292	-0.348
C4	0.000	2.586	0.501
C5	0.000	-2.586	0.501
C6	0.000	3.871	-0.357
C7	0.000	-3.871	-0.357
H8	-0.885	0.000	1.161
H9	0.885	0.000	1.161
H10	-0.885	1.293	-1.009
H11	0.885	1.293	-1.009
H12	0.885	-1.293	-1.009
H13	-0.885	-1.293	-1.009
H14	0.884	2.581	1.160
H15	-0.884	2.581	1.160
H16	-0.884	-2.581	1.160
H17	0.884	-2.581	1.160
H18	0.000	4.772	0.273
H19	0.890	3.907	-1.003
H20	-0.890	3.907	-1.003
H21	0.000	-4.772	0.273
H22	-0.890	-3.907	-1.003
H23	0.890	-3.907	-1.003

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5466	1.5466	2.5856	2.5856	3.9654	3.9654	1.1042	1.1042	2.1756	2.1756	2.1756	2.1756	2.8068	2.8068	2.8068	2.8068	4.7774	4.2804	4.2804	4.7774	4.2804	4.2804
C2	1.5466		2.5849	1.5470	3.9699	2.5790	5.1639	2.1755	2.1755	1.1042	1.1042	2.8110	2.8110	2.1721	2.1721	4.2499	4.2499	3.5345	2.8387	2.8387	6.0961	5.3159	5.3159
C3	1.5466	2.5849		3.9699	1.5470	5.1639	2.5790	2.1755	2.1755	2.8110	2.8110	1.1042	1.1042	4.2499	4.2499	2.1721	2.1721	6.0961	5.3159	5.3159	3.5345	2.8387	2.8387
C4	2.5856	1.5470	3.9699		5.1712	1.5458	6.5138	2.8116	2.8116	2.1757	2.1757	4.2546	4.2546	1.1029	1.1029	5.2831	5.2831	2.1981	2.1909	2.1909	7.3610	6.7240	6.7240
C5	2.5856	3.9699	1.5470	5.1712		6.5138	1.5458	2.8116	2.8116	4.2546	4.2546	2.1757	2.1757	5.2831	5.2831	1.1029	1.1029	7.3610	6.7240	6.7240	2.1981	2.1909	2.1909
C6	3.9654	2.5790	5.1639	1.5458	6.5138		7.7428	4.2517	4.2517	2.8032	2.8032	5.2796	5.2796	2.1792	2.1792	6.6873	6.6873	1.0991	1.0999	1.0999	8.6663	7.8561	7.8561
C7	3.9654	5.1639	2.5790	6.5138	1.5458	7.7428		4.2517	4.2517	5.2796	5.2796	2.8032	2.8032	6.6873	6.6873	2.1792	2.1792	8.6663	7.8561	7.8561	1.0991	1.0999	1.0999
H8	1.1042	2.1755	2.1755	2.8116	2.8116	4.2517	4.2517		1.7702	2.5257	3.0843	3.0843	2.5257	3.1292	2.5811	2.5811	3.1292	4.9339	4.8065	4.4668	4.9339	4.4668	4.8065
H9	1.1042	2.1755	2.1755	2.8116	2.8116	4.2517	4.2517	1.7702		3.0843	2.5257	2.5257	3.0843	2.5811	3.1292	3.1292	2.5811	4.9339	4.4668	4.8065	4.9339	4.8065	4.4668
H10	2.1756	1.1042	2.8110	2.1757	4.2546	2.8032	5.2796	2.5257	3.0843		1.7700	3.1330	2.5851	3.0812	2.5229	4.4396	4.7790	3.8121	3.1602	2.6148	6.2613	5.1999	5.4944
H11	2.1756	1.1042	2.8110	2.1757	4.2546	2.8032	5.2796	3.0843	2.5257	1.7700		2.5851	3.1330	2.5229	3.0812	4.7790	4.4396	3.8121	2.6148	3.1602	6.2613	5.4944	5.1999
H12	2.1756	2.8110	1.1042	4.2546	2.1757	5.2796	2.8032	3.0843	2.5257	3.1330	2.5851		1.7700	4.4396	4.7790	3.0812	2.5229	6.2613	5.1999	5.4944	3.8121	3.1602	2.6148
H13	2.1756	2.8110	1.1042	4.2546	2.1757	5.2796	2.8032	2.5257	3.0843	2.5851	3.1330	1.7700		4.7790	4.4396	2.5229	3.0812	6.2613	5.4944	5.1999	3.8121	2.6148	3.1602
H14	2.8068	2.1721	4.2499	1.1029	5.2831	2.1792	6.6873	3.1292	2.5811	3.0812	2.5229	4.4396	4.7790		1.7678	5.4566	5.1623	2.5235	2.5376	3.0959	7.4590	7.0659	6.8397
H15	2.8068	2.1721	4.2499	1.1029	5.2831	2.1792	6.6873	2.5811	3.1292	2.5229	3.0812	4.7790	4.4396	1.7678		5.1623	5.4566	2.5235	3.0959	2.5376	7.4590	6.8397	7.0659
H16	2.8068	4.2499	2.1721	5.2831	1.1029	6.6873	2.1792	2.5811	3.1292	4.4396	4.7790	3.0812	2.5229	5.4566	5.1623		1.7678	7.4590	7.0659	6.8397	2.5235	2.5376	3.0959
H17	2.8068	4.2499	2.1721	5.2831	1.1029	6.6873	2.1792	3.1292	2.5811	4.7790	4.4396	2.5229	3.0812	5.1623	5.4566	1.7678		7.4590	6.8397	7.0659	2.5235	3.0959	2.5376
H18	4.7774	3.5345	6.0961	2.1981	7.3610	1.0991	8.6663	4.9339	4.9339	3.8121	3.8121	6.2613	6.2613	2.5235	2.5235	7.4590	7.4590		1.7797	1.7797	9.5438	8.8176	8.8176
H19	4.2804	2.8387	5.3159	2.1909	6.7240	1.0999	7.8561	4.8065	4.4668	3.1602	2.6148	5.1999	5.4944	2.5376	3.0959	7.0659	6.8397	1.7797		1.7792	8.8176	8.0147	7.8148
H20	4.2804	2.8387	5.3159	2.1909	6.7240	1.0999	7.8561	4.4668	4.8065	2.6148	3.1602	5.4944	5.1999	3.0959	2.5376	6.8397	7.0659	1.7797	1.7792		8.8176	7.8148	8.0147
H21	4.7774	6.0961	3.5345	7.3610	2.1981	8.6663	1.0991	4.9339	4.9339	6.2613	6.2613	3.8121	3.8121	7.4590	7.4590	2.5235	2.5235	9.5438	8.8176	8.8176		1.7797	1.7797
H22	4.2804	5.3159	2.8387	6.7240	2.1909	7.8561	1.0999	4.4668	4.8065	5.1999	5.4944	3.1602	2.6148	7.0659	6.8397	2.5376	3.0959	8.8176	8.0147	7.8148	1.7797		1.7792
H23	4.2804	5.3159	2.8387	6.7240	2.1909	7.8561	1.0999	4.8065	4.4668	5.4944	5.1999	2.6148	3.1602	6.8397	7.0659	3.0959	2.5376	8.8176	7.8148	8.0147	1.7797	1.7792

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.400	C1	C2	H10	109.179
C1	C2	H11	109.179	C1	C3	C5	113.400
C1	C3	H12	109.179	C1	C3	H13	109.179
C2	C1	C3	113.375	C2	C1	H8	109.169
C2	C1	H9	109.169	C2	C4	C6	112.999
C2	C4	H14	108.958	C2	C4	H15	108.958
C3	C1	H8	109.169	C3	C1	H9	109.169
C3	C5	C7	112.999	C3	C5	H16	108.958
C3	C5	H17	108.958	C4	C2	H10	109.156
C4	C2	H11	109.156	C4	C6	H18	111.299
C4	C6	H19	110.680	C4	C6	H20	110.680
C5	C3	H12	109.156	C5	C3	H13	109.156
C5	C7	H21	111.299	C5	C7	H22	110.680
C5	C7	H23	110.680	C6	C4	H14	109.592
C6	C4	H15	109.592	C7	C5	H16	109.592
C7	C5	H17	109.592	H8	C1	H9	106.563
H10	C2	H11	106.542	H12	C3	H13	106.542
H14	C4	H15	106.534	H16	C5	H17	106.534
H18	C6	H19	108.054	H18	C6	H20	108.054
H19	C6	H20	107.950	H21	C7	H22	108.054
H21	C7	H23	108.054	H22	C7	H23	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.254
2	C	-0.247
3	C	-0.247
4	C	-0.253
5	C	-0.253
6	C	-0.406
7	C	-0.406
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.128
15	H	0.128
16	H	0.128
17	H	0.128
18	H	0.133
19	H	0.133
20	H	0.133
21	H	0.133
22	H	0.133
23	H	0.133

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/6-31G

States and conformations

	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 C7H16 (heptane)

using model chemistry: MP2/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)