CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-276.446060
Energy at 298.15K	-276.463177
HF Energy	-276.446060
Nuclear repulsion energy	306.636020

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3101	2992	54.67
2	A₁	3027	2921	34.02
3	A₁	3019	2913	142.58
4	A₁	3008	2902	12.09
5	A₁	3001	2896	0.28
6	A₁	1525	1472	2.85
7	A₁	1514	1461	0.29
8	A₁	1498	1446	0.03
9	A₁	1494	1442	0.00
10	A₁	1416	1367	1.18
11	A₁	1395	1347	0.58
12	A₁	1314	1268	0.07
13	A₁	1155	1115	0.65
14	A₁	1066	1029	0.48
15	A₁	996	961	0.00
16	A₁	912	880	1.00
17	A₁	398	385	0.04
18	A₁	297	286	0.00
19	A₁	92	89	0.00
20	A₂	3096	2988	0.00
21	A₂	3055	2948	0.00
22	A₂	3029	2923	0.00
23	A₂	1512	1459	0.00
24	A₂	1334	1287	0.00
25	A₂	1328	1281	0.00
26	A₂	1244	1201	0.00
27	A₂	1018	982	0.00
28	A₂	836	807	0.00
29	A₂	728	703	0.00
30	A₂	242	233	0.00
31	A₂	142	137	0.00
32	A₂	85	82	0.00
33	B₁	3096	2988	138.20
34	B₁	3065	2958	112.78
35	B₁	3042	2936	0.06
36	B₁	3021	2915	0.07
37	B₁	1512	1459	9.19
38	B₁	1340	1293	0.72
39	B₁	1295	1249	0.16
40	B₁	1210	1167	0.03
41	B₁	930	897	0.60
42	B₁	763	736	1.05
43	B₁	722	697	4.78
44	B₁	243	234	0.00
45	B₁	150	145	0.00
46	B₁	66	63	0.01
47	B₂	3101	2992	36.77
48	B₂	3027	2921	53.83
49	B₂	3016	2910	0.01
50	B₂	3001	2896	0.00
51	B₂	1521	1468	0.44
52	B₂	1506	1453	0.41
53	B₂	1493	1441	0.35
54	B₂	1417	1368	0.01
55	B₂	1398	1349	0.49
56	B₂	1366	1318	3.90
57	B₂	1253	1209	9.69
58	B₂	1085	1047	1.64
59	B₂	1066	1029	0.18
60	B₂	1039	1002	0.14
61	B₂	879	848	1.90
62	B₂	466	450	0.10
63	B₂	231	223	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47596.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45930.8 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 TPSSh/6-31G(2df,p)

A	B	C
0.40121	0.02406	0.02339

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.289	-0.342
C3	0.000	-1.289	-0.342
C4	0.000	2.578	0.492
C5	0.000	-2.578	0.492
C6	0.000	3.857	-0.351
C7	0.000	-3.857	-0.351
H8	-0.879	0.000	1.154
H9	0.879	0.000	1.154
H10	-0.879	1.290	-1.003
H11	0.879	1.290	-1.003
H12	0.879	-1.290	-1.003
H13	-0.879	-1.290	-1.003
H14	0.879	2.574	1.154
H15	-0.879	2.574	1.154
H16	-0.879	-2.574	1.154
H17	0.879	-2.574	1.154
H18	0.000	4.761	0.270
H19	0.884	3.903	-0.999
H20	-0.884	3.903	-0.999
H21	0.000	-4.761	0.270
H22	-0.884	-3.903	-0.999
H23	0.884	-3.903	-0.999

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		1.5354	1.5354	2.5779	2.5779	3.9483	3.9483	1.1003	1.1003	2.1621	2.1621	2.1621	2.1621	2.7994	2.7994	2.7994	2.7994	4.7661	4.2708	4.2708	4.7661	4.2708	4.2708
C2	1.5354		2.5785	1.5349	3.9561	2.5680	5.1465	2.1613	2.1613	1.1006	1.1006	2.8045	2.8045	2.1586	2.1586	4.2350	4.2350	3.5252	2.8365	2.8365	6.0811	5.3080	5.3080
C3	1.5354	2.5785		3.9561	1.5349	5.1465	2.5680	2.1613	2.1613	2.8045	2.8045	1.1006	1.1006	4.2350	4.2350	2.1586	2.1586	6.0811	5.3080	5.3080	3.5252	2.8365	2.8365
C4	2.5779	1.5349	3.9561		5.1559	1.5320	6.4902	2.8030	2.8030	2.1605	2.1605	4.2394	4.2394	1.0999	1.0999	5.2684	5.2684	2.1942	2.1818	2.1818	7.3422	6.7089	6.7089
C5	2.5779	3.9561	1.5349	5.1559		6.4902	1.5320	2.8030	2.8030	4.2394	4.2394	2.1605	2.1605	5.2684	5.2684	1.0999	1.0999	7.3422	6.7089	6.7089	2.1942	2.1818	2.1818
C6	3.9483	2.5680	5.1465	1.5320	6.4902		7.7145	4.2326	4.2326	2.7908	2.7908	5.2627	5.2627	2.1636	2.1636	6.6634	6.6634	1.0967	1.0969	1.0969	8.6405	7.8374	7.8374
C7	3.9483	5.1465	2.5680	6.4902	1.5320	7.7145		4.2326	4.2326	5.2627	5.2627	2.7908	2.7908	6.6634	6.6634	2.1636	2.1636	8.6405	7.8374	7.8374	1.0967	1.0969	1.0969
H8	1.1003	2.1613	2.1613	2.8030	2.8030	4.2326	4.2326		1.7587	2.5134	3.0677	3.0677	2.5134	3.1173	2.5744	2.5744	3.1173	4.9213	4.7934	4.4574	4.9213	4.4574	4.7934
H9	1.1003	2.1613	2.1613	2.8030	2.8030	4.2326	4.2326	1.7587		3.0677	2.5134	2.5134	3.0677	2.5744	3.1173	3.1173	2.5744	4.9213	4.4574	4.7934	4.9213	4.7934	4.4574
H10	2.1621	1.1006	2.8045	2.1605	4.2394	2.7908	5.2627	2.5134	3.0677		1.7588	3.1229	2.5805	3.0647	2.5103	4.4258	4.7622	3.8002	3.1522	2.6129	6.2460	5.1935	5.4846
H11	2.1621	1.1006	2.8045	2.1605	4.2394	2.7908	5.2627	3.0677	2.5134	1.7588		2.5805	3.1229	2.5103	3.0647	4.7622	4.4258	3.8002	2.6129	3.1522	6.2460	5.4846	5.1935
H12	2.1621	2.8045	1.1006	4.2394	2.1605	5.2627	2.7908	3.0677	2.5134	3.1229	2.5805		1.7588	4.4258	4.7622	3.0647	2.5103	6.2460	5.1935	5.4846	3.8002	3.1522	2.6129
H13	2.1621	2.8045	1.1006	4.2394	2.1605	5.2627	2.7908	2.5134	3.0677	2.5805	3.1229	1.7588		4.7622	4.4258	2.5103	3.0647	6.2460	5.4846	5.1935	3.8002	2.6129	3.1522
H14	2.7994	2.1586	4.2350	1.0999	5.2684	2.1636	6.6634	3.1173	2.5744	3.0647	2.5103	4.4258	4.7622		1.7573	5.4403	5.1487	2.5165	2.5297	3.0831	7.4403	7.0497	6.8259
H15	2.7994	2.1586	4.2350	1.0999	5.2684	2.1636	6.6634	2.5744	3.1173	2.5103	3.0647	4.7622	4.4258	1.7573		5.1487	5.4403	2.5165	3.0831	2.5297	7.4403	6.8259	7.0497
H16	2.7994	4.2350	2.1586	5.2684	1.0999	6.6634	2.1636	2.5744	3.1173	4.4258	4.7622	3.0647	2.5103	5.4403	5.1487		1.7573	7.4403	7.0497	6.8259	2.5165	2.5297	3.0831
H17	2.7994	4.2350	2.1586	5.2684	1.0999	6.6634	2.1636	3.1173	2.5744	4.7622	4.4258	2.5103	3.0647	5.1487	5.4403	1.7573		7.4403	6.8259	7.0497	2.5165	3.0831	2.5297
H18	4.7661	3.5252	6.0811	2.1942	7.3422	1.0967	8.6405	4.9213	4.9213	3.8002	3.8002	6.2460	6.2460	2.5165	2.5165	7.4403	7.4403		1.7687	1.7687	9.5218	8.8011	8.8011
H19	4.2708	2.8365	5.3080	2.1818	6.7089	1.0969	7.8374	4.7934	4.4574	3.1522	2.6129	5.1935	5.4846	2.5297	3.0831	7.0497	6.8259	1.7687		1.7676	8.8011	8.0040	7.8064
H20	4.2708	2.8365	5.3080	2.1818	6.7089	1.0969	7.8374	4.4574	4.7934	2.6129	3.1522	5.4846	5.1935	3.0831	2.5297	6.8259	7.0497	1.7687	1.7676		8.8011	7.8064	8.0040
H21	4.7661	6.0811	3.5252	7.3422	2.1942	8.6405	1.0967	4.9213	4.9213	6.2460	6.2460	3.8002	3.8002	7.4403	7.4403	2.5165	2.5165	9.5218	8.8011	8.8011		1.7687	1.7687
H22	4.2708	5.3080	2.8365	6.7089	2.1818	7.8374	1.0969	4.4574	4.7934	5.1935	5.4846	3.1522	2.6129	7.0497	6.8259	2.5297	3.0831	8.8011	8.0040	7.8064	1.7687		1.7676
H23	4.2708	5.3080	2.8365	6.7089	2.1818	7.8374	1.0969	4.7934	4.4574	5.4846	5.1935	2.6129	3.1522	6.8259	7.0497	3.0831	2.5297	8.8011	7.8064	8.0040	1.7687	1.7676

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.205	C1	C2	H10	109.104
C1	C2	H11	109.104	C1	C3	C5	114.205
C1	C3	H12	109.104	C1	C3	H13	109.104
C2	C1	C3	114.213	C2	C1	H8	109.054
C2	C1	H9	109.054	C2	C4	C6	113.719
C2	C4	H14	108.905	C2	C4	H15	108.905
C3	C1	H8	109.054	C3	C1	H9	109.054
C3	C5	C7	113.719	C3	C5	H16	108.905
C3	C5	H17	108.905	C4	C2	H10	109.016
C4	C2	H11	109.016	C4	C6	H18	112.109
C4	C6	H19	111.103	C4	C6	H20	111.103
C5	C3	H12	109.016	C5	C3	H13	109.016
C5	C7	H21	112.109	C5	C7	H22	111.103
C5	C7	H23	111.103	C6	C4	H14	109.492
C6	C4	H15	109.492	C7	C5	H16	109.492
C7	C5	H17	109.492	H8	C1	H9	106.100
H10	C2	H11	106.083	H12	C3	H13	106.083
H14	C4	H15	106.042	H16	C5	H17	106.042
H18	C6	H19	107.471	H18	C6	H20	107.471
H19	C6	H20	107.359	H21	C7	H22	107.471
H21	C7	H23	107.471	H22	C7	H23	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)