CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-275.462653
Energy at 298.15K
HF Energy	-274.428368
Nuclear repulsion energy	308.096580

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.40374	0.02431	0.02363

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
C2	0.000	1.275	-0.341
C3	0.000	-1.275	-0.341
C4	0.000	2.552	0.495
C5	0.000	-2.552	0.495
C6	0.000	3.818	-0.356
C7	0.000	-3.818	-0.356
H8	-0.878	0.000	1.152
H9	0.878	0.000	1.152
H10	-0.878	1.275	-0.997
H11	0.878	1.275	-0.997
H12	0.878	-1.275	-0.997
H13	-0.878	-1.275	-0.997
H14	0.877	2.549	1.150
H15	-0.877	2.549	1.150
H16	-0.877	-2.549	1.150
H17	0.877	-2.549	1.150
H18	0.000	4.716	0.262
H19	0.882	3.852	-0.998
H20	-0.882	3.852	-0.998
H21	0.000	-4.716	0.262
H22	-0.882	-3.852	-0.998
H23	0.882	-3.852	-0.998

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		1.5262	1.5262	2.5517	2.5517	3.9120	3.9120	1.0954	1.0954	2.1515	2.1515	2.1515	2.1515	2.7738	2.7738	2.7738	2.7738	4.7214	4.2252	4.2252	4.7214	4.2252	4.2252
C2	1.5262		2.5506	1.5262	3.9174	2.5425	5.0931	2.1513	2.1513	1.0955	1.0955	2.7759	2.7759	2.1484	2.1484	4.1977	4.1977	3.4929	2.8016	2.8016	6.0213	5.2439	5.2439
C3	1.5262	2.5506		3.9174	1.5262	5.0931	2.5425	2.1513	2.1513	2.7759	2.7759	1.0955	1.0955	4.1977	4.1977	2.1484	2.1484	6.0213	5.2439	5.2439	3.4929	2.8016	2.8016
C4	2.5517	1.5262	3.9174		5.1034	1.5258	6.4262	2.7773	2.7773	2.1509	2.1509	4.2005	4.2005	1.0940	1.0940	5.2171	5.2171	2.1764	2.1677	2.1677	7.2710	6.6345	6.6345
C5	2.5517	3.9174	1.5262	5.1034		6.4262	1.5258	2.7773	2.7773	4.2005	4.2005	2.1509	2.1509	5.2171	5.2171	1.0940	1.0940	7.2710	6.6345	6.6345	2.1764	2.1677	2.1677
C6	3.9120	2.5425	5.0931	1.5258	6.4262		7.6356	4.1978	4.1978	2.7649	2.7649	5.2078	5.2078	2.1553	2.1553	6.6014	6.6014	1.0904	1.0911	1.0911	8.5558	7.7470	7.7470
C7	3.9120	5.0931	2.5425	6.4262	1.5258	7.6356		4.1978	4.1978	5.2078	5.2078	2.7649	2.7649	6.6014	6.6014	2.1553	2.1553	8.5558	7.7470	7.7470	1.0904	1.0911	1.0911
H8	1.0954	2.1513	2.1513	2.7773	2.7773	4.1978	4.1978		1.7557	2.4992	3.0542	3.0542	2.4992	3.0949	2.5494	2.5494	3.0949	4.8785	4.7497	4.4117	4.8785	4.4117	4.7497
H9	1.0954	2.1513	2.1513	2.7773	2.7773	4.1978	4.1978	1.7557		3.0542	2.4992	2.4992	3.0542	2.5494	3.0949	3.0949	2.5494	4.8785	4.4117	4.7497	4.8785	4.7497	4.4117
H10	2.1515	1.0955	2.7759	2.1509	4.2005	2.7649	5.2078	2.4992	3.0542		1.7553	3.0963	2.5507	3.0511	2.4964	4.3861	4.7239	3.7672	3.1200	2.5767	6.1845	5.1275	5.4209
H11	2.1515	1.0955	2.7759	2.1509	4.2005	2.7649	5.2078	3.0542	2.4992	1.7553		2.5507	3.0963	2.4964	3.0511	4.7239	4.3861	3.7672	2.5767	3.1200	6.1845	5.4209	5.1275
H12	2.1515	2.7759	1.0955	4.2005	2.1509	5.2078	2.7649	3.0542	2.4992	3.0963	2.5507		1.7553	4.3861	4.7239	3.0511	2.4964	6.1845	5.1275	5.4209	3.7672	3.1200	2.5767
H13	2.1515	2.7759	1.0955	4.2005	2.1509	5.2078	2.7649	2.4992	3.0542	2.5507	3.0963	1.7553		4.7239	4.3861	2.4964	3.0511	6.1845	5.4209	5.1275	3.7672	2.5767	3.1200
H14	2.7738	2.1484	4.1977	1.0940	5.2171	2.1553	6.6014	3.0949	2.5494	3.0511	2.4964	4.3861	4.7239		1.7534	5.3919	5.0989	2.4996	2.5121	3.0663	7.3713	6.9775	6.7523
H15	2.7738	2.1484	4.1977	1.0940	5.2171	2.1553	6.6014	2.5494	3.0949	2.4964	3.0511	4.7239	4.3861	1.7534		5.0989	5.3919	2.4996	3.0663	2.5121	7.3713	6.7523	6.9775
H16	2.7738	4.1977	2.1484	5.2171	1.0940	6.6014	2.1553	2.5494	3.0949	4.3861	4.7239	3.0511	2.4964	5.3919	5.0989		1.7534	7.3713	6.9775	6.7523	2.4996	2.5121	3.0663
H17	2.7738	4.1977	2.1484	5.2171	1.0940	6.6014	2.1553	3.0949	2.5494	4.7239	4.3861	2.4964	3.0511	5.0989	5.3919	1.7534		7.3713	6.7523	6.9775	2.4996	3.0663	2.5121
H18	4.7214	3.4929	6.0213	2.1764	7.2710	1.0904	8.5558	4.8785	4.8785	3.7672	3.7672	6.1845	6.1845	2.4996	2.4996	7.3713	7.3713		1.7642	1.7642	9.4312	8.7047	8.7047
H19	4.2252	2.8016	5.2439	2.1677	6.6345	1.0911	7.7470	4.7497	4.4117	3.1200	2.5767	5.1275	5.4209	2.5121	3.0663	6.9775	6.7523	1.7642		1.7633	8.7047	7.9034	7.7042
H20	4.2252	2.8016	5.2439	2.1677	6.6345	1.0911	7.7470	4.4117	4.7497	2.5767	3.1200	5.4209	5.1275	3.0663	2.5121	6.7523	6.9775	1.7642	1.7633		8.7047	7.7042	7.9034
H21	4.7214	6.0213	3.4929	7.2710	2.1764	8.5558	1.0904	4.8785	4.8785	6.1845	6.1845	3.7672	3.7672	7.3713	7.3713	2.4996	2.4996	9.4312	8.7047	8.7047		1.7642	1.7642
H22	4.2252	5.2439	2.8016	6.6345	2.1677	7.7470	1.0911	4.4117	4.7497	5.1275	5.4209	3.1200	2.5767	6.9775	6.7523	2.5121	3.0663	8.7047	7.9034	7.7042	1.7642		1.7633
H23	4.2252	5.2439	2.8016	6.6345	2.1677	7.7470	1.0911	4.7497	4.4117	5.4209	5.1275	2.5767	3.1200	6.7523	6.9775	3.0663	2.5121	8.7047	7.7042	7.9034	1.7642	1.7633

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.429	C1	C2	H10	109.200
C1	C2	H11	109.200	C1	C3	C5	113.429
C1	C3	H12	109.200	C1	C3	H13	109.200
C2	C1	C3	113.350	C2	C1	H8	109.184
C2	C1	H9	109.184	C2	C4	C6	112.827
C2	C4	H14	109.039	C2	C4	H15	109.039
C3	C1	H8	109.184	C3	C1	H9	109.184
C3	C5	C7	112.827	C3	C5	H16	109.039
C3	C5	H17	109.039	C4	C2	H10	109.150
C4	C2	H11	109.150	C4	C6	H18	111.499
C4	C6	H19	110.761	C4	C6	H20	110.761
C5	C3	H12	109.150	C5	C3	H13	109.150
C5	C7	H21	111.499	C5	C7	H22	110.761
C5	C7	H23	110.761	C6	C4	H14	109.608
C6	C4	H15	109.608	C7	C5	H16	109.608
C7	C5	H17	109.608	H8	C1	H9	106.529
H10	C2	H11	106.478	H12	C3	H13	106.478
H14	C4	H15	106.521	H16	C5	H17	106.521
H18	C6	H19	107.937	H18	C6	H20	107.937
H19	C6	H20	107.803	H21	C7	H22	107.937
H21	C7	H23	107.937	H22	C7	H23	107.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)