CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-273.534838
Energy at 298.15K	-273.552237
HF Energy	-272.887965
Nuclear repulsion energy	304.869415

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	2999	38.58
2	A₁	3080	2930	88.55
3	A₁	3078	2929	10.00
4	A₁	3068	2918	14.87
5	A₁	3059	2910	0.16
6	A₁	1608	1530	8.50
7	A₁	1600	1522	0.80
8	A₁	1587	1510	0.04
9	A₁	1581	1504	0.00
10	A₁	1492	1420	3.94
11	A₁	1436	1366	1.04
12	A₁	1382	1315	0.02
13	A₁	1186	1128	1.38
14	A₁	1057	1006	0.37
15	A₁	986	938	0.19
16	A₁	931	885	1.07
17	A₁	429	408	0.10
18	A₁	304	290	0.00
19	A₁	101	96	0.02
20	A₂	3155	3001	0.00
21	A₂	3122	2970	0.00
22	A₂	3097	2947	0.00
23	A₂	1603	1525	0.00
24	A₂	1397	1329	0.00
25	A₂	1390	1322	0.00
26	A₂	1312	1248	0.00
27	A₂	1094	1041	0.00
28	A₂	896	853	0.00
29	A₂	765	728	0.00
30	A₂	257	244	0.00
31	A₂	145	138	0.00
32	A₂	83	78	0.00
33	B₁	3155	3002	114.09
34	B₁	3132	2980	54.56
35	B₁	3110	2958	0.03
36	B₁	3090	2940	0.07
37	B₁	1603	1525	13.18
38	B₁	1403	1334	0.71
39	B₁	1362	1296	0.10
40	B₁	1271	1209	0.15
41	B₁	998	950	1.07
42	B₁	812	772	1.62
43	B₁	750	713	7.01
44	B₁	258	245	0.00
45	B₁	155	147	0.00
46	B₁	63	60	0.00
47	B₂	3152	2999	25.21
48	B₂	3079	2929	30.10
49	B₂	3077	2928	2.87
50	B₂	3061	2912	0.00
51	B₂	1607	1529	1.79
52	B₂	1593	1516	0.67
53	B₂	1581	1504	0.05
54	B₂	1492	1419	2.42
55	B₂	1429	1359	0.38
56	B₂	1422	1353	1.04
57	B₂	1323	1258	0.00
58	B₂	1127	1072	12.74
59	B₂	1061	1009	0.13
60	B₂	1022	972	0.04
61	B₂	883	840	1.67
62	B₂	493	469	0.11
63	B₂	252	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49123.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 46730.9 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 MP2/3-21G*

A	B	C
0.39298	0.02380	0.02312

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.510
C2	0.000	1.289	-0.350
C3	0.000	-1.289	-0.350
C4	0.000	2.580	0.508
C5	0.000	-2.580	0.508
C6	0.000	3.861	-0.366
C7	0.000	-3.861	-0.366
H8	-0.886	0.000	1.160
H9	0.886	0.000	1.160
H10	-0.886	1.289	-1.001
H11	0.886	1.289	-1.001
H12	0.886	-1.289	-1.001
H13	-0.886	-1.289	-1.001
H14	0.885	2.576	1.158
H15	-0.885	2.576	1.158
H16	-0.885	-2.576	1.158
H17	0.885	-2.576	1.158
H18	0.000	4.762	0.257
H19	0.888	3.882	-1.007
H20	-0.888	3.882	-1.007
H21	0.000	-4.762	0.257
H22	-0.888	-3.882	-1.007
H23	0.888	-3.882	-1.007

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		1.5495	1.5495	2.5798	2.5798	3.9586	3.9586	1.0991	1.0991	2.1742	2.1742	2.1742	2.1742	2.7999	2.7999	2.7999	2.7999	4.7689	4.2617	4.2617	4.7689	4.2617	4.2617
C2	1.5495		2.5784	1.5495	3.9629	2.5715	5.1499	2.1742	2.1742	1.0991	1.0991	2.8027	2.8027	2.1707	2.1707	4.2423	4.2423	3.5257	2.8187	2.8187	6.0818	5.2883	5.2883
C3	1.5495	2.5784		3.9629	1.5495	5.1499	2.5715	2.1742	2.1742	2.8027	2.8027	1.0991	1.0991	4.2423	4.2423	2.1707	2.1707	6.0818	5.2883	5.2883	3.5257	2.8187	2.8187
C4	2.5798	1.5495	3.9629		5.1595	1.5502	6.4994	2.8046	2.8046	2.1739	2.1739	4.2458	4.2458	1.0978	1.0978	5.2716	5.2716	2.1968	2.1862	2.1862	7.3463	6.6964	6.6964
C5	2.5798	3.9629	1.5495	5.1595		6.4994	1.5502	2.8046	2.8046	4.2458	4.2458	2.1739	2.1739	5.2716	5.2716	1.0978	1.0978	7.3463	6.6964	6.6964	2.1968	2.1862	2.1862
C6	3.9586	2.5715	5.1499	1.5502	6.4994		7.7214	4.2447	4.2447	2.7931	2.7931	5.2638	5.2638	2.1801	2.1801	6.6736	6.6736	1.0956	1.0959	1.0959	8.6454	7.8202	7.8202
C7	3.9586	5.1499	2.5715	6.4994	1.5502	7.7214		4.2447	4.2447	5.2638	5.2638	2.7931	2.7931	6.6736	6.6736	2.1801	2.1801	8.6454	7.8202	7.8202	1.0956	1.0959	1.0959
H8	1.0991	2.1742	2.1742	2.8046	2.8046	4.2447	4.2447		1.7717	2.5162	3.0773	3.0773	2.5162	3.1259	2.5762	2.5762	3.1259	4.9274	4.7871	4.4463	4.9274	4.4463	4.7871
H9	1.0991	2.1742	2.1742	2.8046	2.8046	4.2447	4.2447	1.7717		3.0773	2.5162	2.5162	3.0773	2.5762	3.1259	3.1259	2.5762	4.9274	4.4463	4.7871	4.9274	4.7871	4.4463
H10	2.1742	1.0991	2.8027	2.1739	4.2458	2.7931	5.2638	2.5162	3.0773		1.7712	3.1279	2.5780	3.0741	2.5132	4.4271	4.7679	3.7986	3.1420	2.5934	6.2437	5.1714	5.4672
H11	2.1742	1.0991	2.8027	2.1739	4.2458	2.7931	5.2638	3.0773	2.5162	1.7712		2.5780	3.1279	2.5132	3.0741	4.7679	4.4271	3.7986	2.5934	3.1420	6.2437	5.4672	5.1714
H12	2.1742	2.8027	1.0991	4.2458	2.1739	5.2638	2.7931	3.0773	2.5162	3.1279	2.5780		1.7712	4.4271	4.7679	3.0741	2.5132	6.2437	5.1714	5.4672	3.7986	3.1420	2.5934
H13	2.1742	2.8027	1.0991	4.2458	2.1739	5.2638	2.7931	2.5162	3.0773	2.5780	3.1279	1.7712		4.7679	4.4271	2.5132	3.0741	6.2437	5.4672	5.1714	3.7986	2.5934	3.1420
H14	2.7999	2.1707	4.2423	1.0978	5.2716	2.1801	6.6736	3.1259	2.5762	3.0741	2.5132	4.4271	4.7679		1.7692	5.4477	5.1525	2.5244	2.5282	3.0879	7.4463	7.0386	6.8117
H15	2.7999	2.1707	4.2423	1.0978	5.2716	2.1801	6.6736	2.5762	3.1259	2.5132	3.0741	4.7679	4.4271	1.7692		5.1525	5.4477	2.5244	3.0879	2.5282	7.4463	6.8117	7.0386
H16	2.7999	4.2423	2.1707	5.2716	1.0978	6.6736	2.1801	2.5762	3.1259	4.4271	4.7679	3.0741	2.5132	5.4477	5.1525		1.7692	7.4463	7.0386	6.8117	2.5244	2.5282	3.0879
H17	2.7999	4.2423	2.1707	5.2716	1.0978	6.6736	2.1801	3.1259	2.5762	4.7679	4.4271	2.5132	3.0741	5.1525	5.4477	1.7692		7.4463	6.8117	7.0386	2.5244	3.0879	2.5282
H18	4.7689	3.5257	6.0818	2.1968	7.3463	1.0956	8.6454	4.9274	4.9274	3.7986	3.7986	6.2437	6.2437	2.5244	2.5244	7.4463	7.4463		1.7778	1.7778	9.5245	8.7816	8.7816
H19	4.2617	2.8187	5.2883	2.1862	6.6964	1.0959	7.8202	4.7871	4.4463	3.1420	2.5934	5.1714	5.4672	2.5282	3.0879	7.0386	6.8117	1.7778		1.7766	8.7816	7.9654	7.7647
H20	4.2617	2.8187	5.2883	2.1862	6.6964	1.0959	7.8202	4.4463	4.7871	2.5934	3.1420	5.4672	5.1714	3.0879	2.5282	6.8117	7.0386	1.7778	1.7766		8.7816	7.7647	7.9654
H21	4.7689	6.0818	3.5257	7.3463	2.1968	8.6454	1.0956	4.9274	4.9274	6.2437	6.2437	3.7986	3.7986	7.4463	7.4463	2.5244	2.5244	9.5245	8.7816	8.7816		1.7778	1.7778
H22	4.2617	5.2883	2.8187	6.6964	2.1862	7.8202	1.0959	4.4463	4.7871	5.1714	5.4672	3.1420	2.5934	7.0386	6.8117	2.5282	3.0879	8.7816	7.9654	7.7647	1.7778		1.7766
H23	4.2617	5.2883	2.8187	6.6964	2.1862	7.8202	1.0959	4.7871	4.4463	5.4672	5.1714	2.5934	3.1420	6.8117	7.0386	3.0879	2.5282	8.7816	7.7647	7.9654	1.7778	1.7766

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.706	C1	C2	H10	109.170
C1	C2	H11	109.170	C1	C3	C5	112.706
C1	C3	H12	109.170	C1	C3	H13	109.170
C2	C1	C3	112.617	C2	C1	H8	109.170
C2	C1	H9	109.170	C2	C4	C6	112.117
C2	C4	H14	108.970	C2	C4	H15	108.970
C3	C1	H8	109.170	C3	C1	H9	109.170
C3	C5	C7	112.117	C3	C5	H16	108.970
C3	C5	H17	108.970	C4	C2	H10	109.141
C4	C2	H11	109.141	C4	C6	H18	111.095
C4	C6	H19	110.243	C4	C6	H20	110.243
C5	C3	H12	109.141	C5	C3	H13	109.141
C5	C7	H21	111.095	C5	C7	H22	110.243
C5	C7	H23	110.243	C6	C4	H14	109.647
C6	C4	H15	109.647	C7	C5	H16	109.647
C7	C5	H17	109.647	H8	C1	H9	107.409
H10	C2	H11	107.371	H12	C3	H13	107.371
H14	C4	H15	107.369	H16	C5	H17	107.369
H18	C6	H19	108.439	H18	C6	H20	108.439
H19	C6	H20	108.306	H21	C7	H22	108.439
H21	C7	H23	108.439	H22	C7	H23	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.357
2	C	-0.351
3	C	-0.351
4	C	-0.372
5	C	-0.372
6	C	-0.528
7	C	-0.528
8	H	0.178
9	H	0.178
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.180
15	H	0.180
16	H	0.180
17	H	0.180
18	H	0.179
19	H	0.178
20	H	0.178
21	H	0.179
22	H	0.178
23	H	0.178

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: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)