CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-275.535677
Energy at 298.15K
HF Energy	-274.426905
Nuclear repulsion energy	307.928674

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.40426	0.02426	0.02358

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.285	-0.340
C3	0.000	-1.285	-0.340
C4	0.000	2.570	0.491
C5	0.000	-2.570	0.491
C6	0.000	3.845	-0.351
C7	0.000	-3.845	-0.351
H8	-0.876	0.000	1.148
H9	0.876	0.000	1.148
H10	-0.876	1.286	-0.996
H11	0.876	1.286	-0.996
H12	0.876	-1.286	-0.996
H13	-0.876	-1.286	-0.996
H14	0.875	2.566	1.147
H15	-0.875	2.566	1.147
H16	-0.875	-2.566	1.147
H17	0.875	-2.566	1.147
H18	0.000	4.743	0.268
H19	0.879	3.888	-0.994
H20	-0.879	3.888	-0.994
H21	0.000	-4.743	0.268
H22	-0.879	-3.888	-0.994
H23	0.879	-3.888	-0.994

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		1.5310	1.5310	2.5701	2.5701	3.9366	3.9366	1.0940	1.0940	2.1530	2.1530	2.1530	2.1530	2.7893	2.7893	2.7893	2.7893	4.7478	4.2541	4.2541	4.7478	4.2541	4.2541
C2	1.5310		2.5704	1.5302	3.9438	2.5602	5.1306	2.1523	2.1523	1.0942	1.0942	2.7945	2.7945	2.1488	2.1488	4.2203	4.2203	3.5105	2.8241	2.8241	6.0583	5.2881	5.2881
C3	1.5310	2.5704		3.9438	1.5302	5.1306	2.5602	2.1523	2.1523	2.7945	2.7945	1.0942	1.0942	4.2203	4.2203	2.1488	2.1488	6.0583	5.2881	5.2881	3.5105	2.8241	2.8241
C4	2.5701	1.5302	3.9438		5.1402	1.5279	6.4704	2.7935	2.7935	2.1509	2.1509	4.2247	4.2247	1.0932	1.0932	5.2516	5.2516	2.1838	2.1710	2.1710	7.3160	6.6847	6.6847
C5	2.5701	3.9438	1.5302	5.1402		6.4704	1.5279	2.7935	2.7935	4.2247	4.2247	2.1509	2.1509	5.2516	5.2516	1.0932	1.0932	7.3160	6.6847	6.6847	2.1838	2.1710	2.1710
C6	3.9366	2.5602	5.1306	1.5279	6.4704		7.6908	4.2189	4.2189	2.7809	2.7809	5.2456	5.2456	2.1547	2.1547	6.6422	6.6422	1.0898	1.0900	1.0900	8.6102	7.8100	7.8100
C7	3.9366	5.1306	2.5602	6.4704	1.5279	7.6908		4.2189	4.2189	5.2456	5.2456	2.7809	2.7809	6.6422	6.6422	2.1547	2.1547	8.6102	7.8100	7.8100	1.0898	1.0900	1.0900
H8	1.0940	2.1523	2.1523	2.7935	2.7935	4.2189	4.2189		1.7512	2.5002	3.0525	3.0525	2.5002	3.1064	2.5664	2.5664	3.1064	4.9023	4.7731	4.4388	4.9023	4.4388	4.7731
H9	1.0940	2.1523	2.1523	2.7935	2.7935	4.2189	4.2189	1.7512		3.0525	2.5002	2.5002	3.0525	2.5664	3.1064	3.1064	2.5664	4.9023	4.4388	4.7731	4.9023	4.7731	4.4388
H10	2.1530	1.0942	2.7945	2.1509	4.2247	2.7809	5.2456	2.5002	3.0525		1.7515	3.1119	2.5723	3.0487	2.4963	4.4084	4.7432	3.7831	3.1386	2.6021	6.2218	5.1744	5.4639
H11	2.1530	1.0942	2.7945	2.1509	4.2247	2.7809	5.2456	3.0525	2.5002	1.7515		2.5723	3.1119	2.4963	3.0487	4.7432	4.4084	3.7831	2.6021	3.1386	6.2218	5.4639	5.1744
H12	2.1530	2.7945	1.0942	4.2247	2.1509	5.2456	2.7809	3.0525	2.5002	3.1119	2.5723		1.7515	4.4084	4.7432	3.0487	2.4963	6.2218	5.1744	5.4639	3.7831	3.1386	2.6021
H13	2.1530	2.7945	1.0942	4.2247	2.1509	5.2456	2.7809	2.5002	3.0525	2.5723	3.1119	1.7515		4.7432	4.4084	2.4963	3.0487	6.2218	5.4639	5.1744	3.7831	2.6021	3.1386
H14	2.7893	2.1488	4.2203	1.0932	5.2516	2.1547	6.6422	3.1064	2.5664	3.0487	2.4963	4.4084	4.7432		1.7491	5.4227	5.1329	2.5045	2.5154	3.0665	7.4134	7.0227	6.8002
H15	2.7893	2.1488	4.2203	1.0932	5.2516	2.1547	6.6422	2.5664	3.1064	2.4963	3.0487	4.7432	4.4084	1.7491		5.1329	5.4227	2.5045	3.0665	2.5154	7.4134	6.8002	7.0227
H16	2.7893	4.2203	2.1488	5.2516	1.0932	6.6422	2.1547	2.5664	3.1064	4.4084	4.7432	3.0487	2.4963	5.4227	5.1329		1.7491	7.4134	7.0227	6.8002	2.5045	2.5154	3.0665
H17	2.7893	4.2203	2.1488	5.2516	1.0932	6.6422	2.1547	3.1064	2.5664	4.7432	4.4084	2.4963	3.0487	5.1329	5.4227	1.7491		7.4134	6.8002	7.0227	2.5045	3.0665	2.5154
H18	4.7478	3.5105	6.0583	2.1838	7.3160	1.0898	8.6102	4.9023	4.9023	3.7831	3.7831	6.2218	6.2218	2.5045	2.5045	7.4134	7.4134		1.7591	1.7591	9.4851	8.7667	8.7667
H19	4.2541	2.8241	5.2881	2.1710	6.6847	1.0900	7.8100	4.7731	4.4388	3.1386	2.6021	5.1744	5.4639	2.5154	3.0665	7.0227	6.8002	1.7591		1.7586	8.7667	7.9728	7.7765
H20	4.2541	2.8241	5.2881	2.1710	6.6847	1.0900	7.8100	4.4388	4.7731	2.6021	3.1386	5.4639	5.1744	3.0665	2.5154	6.8002	7.0227	1.7591	1.7586		8.7667	7.7765	7.9728
H21	4.7478	6.0583	3.5105	7.3160	2.1838	8.6102	1.0898	4.9023	4.9023	6.2218	6.2218	3.7831	3.7831	7.4134	7.4134	2.5045	2.5045	9.4851	8.7667	8.7667		1.7591	1.7591
H22	4.2541	5.2881	2.8241	6.6847	2.1710	7.8100	1.0900	4.4388	4.7731	5.1744	5.4639	3.1386	2.6021	7.0227	6.8002	2.5154	3.0665	8.7667	7.9728	7.7765	1.7591		1.7586
H23	4.2541	5.2881	2.8241	6.6847	2.1710	7.8100	1.0900	4.7731	4.4388	5.4639	5.1744	2.6021	3.1386	6.8002	7.0227	3.0665	2.5154	8.7667	7.7765	7.9728	1.7591	1.7586

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.190	C1	C2	H10	109.061
C1	C2	H11	109.061	C1	C3	C5	114.190
C1	C3	H12	109.061	C1	C3	H13	109.061
C2	C1	C3	114.160	C2	C1	H8	109.015
C2	C1	H9	109.015	C2	C4	C6	113.695
C2	C4	H14	108.846	C2	C4	H15	108.846
C3	C1	H8	109.015	C3	C1	H9	109.015
C3	C5	C7	113.695	C3	C5	H16	108.846
C3	C5	H17	108.846	C4	C2	H10	108.956
C4	C2	H11	108.956	C4	C6	H18	111.990
C4	C6	H19	110.950	C4	C6	H20	110.950
C5	C3	H12	108.956	C5	C3	H13	108.956
C5	C7	H21	111.990	C5	C7	H22	110.950
C5	C7	H23	110.950	C6	C4	H14	109.464
C6	C4	H15	109.464	C7	C5	H16	109.464
C7	C5	H17	109.464	H8	C1	H9	106.331
H10	C2	H11	106.322	H12	C3	H13	106.322
H14	C4	H15	106.258	H16	C5	H17	106.258
H18	C6	H19	107.604	H18	C6	H20	107.604
H19	C6	H20	107.547	H21	C7	H22	107.604
H21	C7	H23	107.604	H22	C7	H23	107.547

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)