CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-275.598790
Energy at 298.15K	-275.616082
HF Energy	-274.438873
Nuclear repulsion energy	308.266023

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3017	27.24
2	A₁	3101	2929	40.63
3	A₁	3098	2926	58.19
4	A₁	3086	2915	15.37
5	A₁	3077	2906	0.27
6	A₁	1541	1455	7.56
7	A₁	1531	1446	0.01
8	A₁	1516	1432	0.01
9	A₁	1510	1426	0.00
10	A₁	1432	1352	3.09
11	A₁	1411	1332	0.21
12	A₁	1324	1250	0.01
13	A₁	1178	1112	0.80
14	A₁	1104	1042	0.49
15	A₁	1030	973	0.00
16	A₁	934	882	1.43
17	A₁	415	392	0.07
18	A₁	306	289	0.00
19	A₁	97	91	0.01
20	A₂	3193	3016	0.00
21	A₂	3151	2977	0.00
22	A₂	3127	2953	0.00
23	A₂	1531	1446	0.00
24	A₂	1347	1272	0.00
25	A₂	1340	1265	0.00
26	A₂	1257	1187	0.00
27	A₂	1033	976	0.00
28	A₂	853	806	0.00
29	A₂	744	703	0.00
30	A₂	257	243	0.00
31	A₂	146	138	0.00
32	A₂	75	71	0.00
33	B₁	3193	3016	63.21
34	B₁	3158	2983	74.90
35	B₁	3140	2965	0.32
36	B₁	3119	2946	0.11
37	B₁	1531	1446	12.25
38	B₁	1354	1279	0.67
39	B₁	1309	1236	0.08
40	B₁	1221	1153	0.09
41	B₁	946	893	0.78
42	B₁	779	736	1.37
43	B₁	739	698	5.64
44	B₁	260	245	0.00
45	B₁	148	140	0.00
46	B₁	65	61	0.00
47	B₂	3194	3017	19.34
48	B₂	3101	2929	31.06
49	B₂	3096	2924	1.14
50	B₂	3079	2908	0.01
51	B₂	1539	1453	1.08
52	B₂	1523	1438	0.65
53	B₂	1510	1426	0.19
54	B₂	1432	1353	0.99
55	B₂	1417	1338	0.67
56	B₂	1377	1301	1.77
57	B₂	1263	1192	2.79
58	B₂	1112	1051	1.57
59	B₂	1097	1036	2.55
60	B₂	1075	1015	0.01
61	B₂	905	855	2.55
62	B₂	482	456	0.10
63	B₂	242	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48672.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 45970.8 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 MP2/6-31G(2df,p)

A	B	C
0.40181	0.02440	0.02371

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.499
C2	0.000	1.273	-0.343
C3	0.000	-1.273	-0.343
C4	0.000	2.546	0.498
C5	0.000	-2.546	0.498
C6	0.000	3.810	-0.357
C7	0.000	-3.810	-0.357
H8	-0.877	0.000	1.156
H9	0.877	0.000	1.156
H10	-0.877	1.273	-1.001
H11	0.877	1.273	-1.001
H12	0.877	-1.273	-1.001
H13	-0.877	-1.273	-1.001
H14	0.876	2.545	1.154
H15	-0.876	2.545	1.154
H16	-0.876	-2.545	1.154
H17	0.876	-2.545	1.154
H18	0.000	4.712	0.258
H19	0.881	3.845	-1.001
H20	-0.881	3.845	-1.001
H21	0.000	-4.712	0.258
H22	-0.881	-3.845	-1.001
H23	0.881	-3.845	-1.001

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		1.5259	1.5259	2.5464	2.5464	3.9054	3.9054	1.0959	1.0959	2.1536	2.1536	2.1536	2.1536	2.7697	2.7697	2.7697	2.7697	4.7184	4.2202	4.2202	4.7184	4.2202	4.2202
C2	1.5259		2.5453	1.5260	3.9105	2.5378	5.0832	2.1532	2.1532	1.0960	1.0960	2.7716	2.7716	2.1508	2.1508	4.1927	4.1927	3.4916	2.7976	2.7976	6.0150	5.2345	5.2345
C3	1.5259	2.5453		3.9105	1.5260	5.0832	2.5378	2.1532	2.1532	2.7716	2.7716	1.0960	1.0960	4.1927	4.1927	2.1508	2.1508	6.0150	5.2345	5.2345	3.4916	2.7976	2.7976
C4	2.5464	1.5260	3.9105		5.0928	1.5259	6.4141	2.7726	2.7726	2.1529	2.1529	4.1955	4.1955	1.0946	1.0946	5.2073	5.2073	2.1791	2.1700	2.1700	7.2626	6.6236	6.6236
C5	2.5464	3.9105	1.5260	5.0928		6.4141	1.5259	2.7726	2.7726	4.1955	4.1955	2.1529	2.1529	5.2073	5.2073	1.0946	1.0946	7.2626	6.6236	6.6236	2.1791	2.1700	2.1700
C6	3.9054	2.5378	5.0832	1.5259	6.4141		7.6209	4.1928	4.1928	2.7606	2.7606	5.1986	5.1986	2.1572	2.1572	6.5907	6.5907	1.0914	1.0920	1.0920	8.5449	7.7329	7.7329
C7	3.9054	5.0832	2.5378	6.4141	1.5259	7.6209		4.1928	4.1928	5.1986	5.1986	2.7606	2.7606	6.5907	6.5907	2.1572	2.1572	8.5449	7.7329	7.7329	1.0914	1.0920	1.0920
H8	1.0959	2.1532	2.1532	2.7726	2.7726	4.1928	4.1928		1.7534	2.5049	3.0575	3.0575	2.5049	3.0897	2.5445	2.5445	3.0897	4.8767	4.7465	4.4090	4.8767	4.4090	4.7465
H9	1.0959	2.1532	2.1532	2.7726	2.7726	4.1928	4.1928	1.7534		3.0575	2.5049	2.5049	3.0575	2.5445	3.0897	3.0897	2.5445	4.8767	4.4090	4.7465	4.8767	4.7465	4.4090
H10	2.1536	1.0960	2.7716	2.1529	4.1955	2.7606	5.1986	2.5049	3.0575		1.7530	3.0913	2.5461	3.0547	2.5020	4.3838	4.7211	3.7656	3.1152	2.5719	6.1787	5.1181	5.4115
H11	2.1536	1.0960	2.7716	2.1529	4.1955	2.7606	5.1986	3.0575	2.5049	1.7530		2.5461	3.0913	2.5020	3.0547	4.7211	4.3838	3.7656	2.5719	3.1152	6.1787	5.4115	5.1181
H12	2.1536	2.7716	1.0960	4.1955	2.1529	5.1986	2.7606	3.0575	2.5049	3.0913	2.5461		1.7530	4.3838	4.7211	3.0547	2.5020	6.1787	5.1181	5.4115	3.7656	3.1152	2.5719
H13	2.1536	2.7716	1.0960	4.1955	2.1529	5.1986	2.7606	2.5049	3.0575	2.5461	3.0913	1.7530		4.7211	4.3838	2.5020	3.0547	6.1787	5.4115	5.1181	3.7656	2.5719	3.1152
H14	2.7697	2.1508	4.1927	1.0946	5.2073	2.1572	6.5907	3.0897	2.5445	3.0547	2.5020	4.3838	4.7211		1.7518	5.3821	5.0891	2.5040	2.5172	3.0698	7.3642	6.9684	6.7432
H15	2.7697	2.1508	4.1927	1.0946	5.2073	2.1572	6.5907	2.5445	3.0897	2.5020	3.0547	4.7211	4.3838	1.7518		5.0891	5.3821	2.5040	3.0698	2.5172	7.3642	6.7432	6.9684
H16	2.7697	4.1927	2.1508	5.2073	1.0946	6.5907	2.1572	2.5445	3.0897	4.3838	4.7211	3.0547	2.5020	5.3821	5.0891		1.7518	7.3642	6.9684	6.7432	2.5040	2.5172	3.0698
H17	2.7697	4.1927	2.1508	5.2073	1.0946	6.5907	2.1572	3.0897	2.5445	4.7211	4.3838	2.5020	3.0547	5.0891	5.3821	1.7518		7.3642	6.7432	6.9684	2.5040	3.0698	2.5172
H18	4.7184	3.4916	6.0150	2.1791	7.2626	1.0914	8.5449	4.8767	4.8767	3.7656	3.7656	6.1787	6.1787	2.5040	2.5040	7.3642	7.3642		1.7644	1.7644	9.4245	8.6941	8.6941
H19	4.2202	2.7976	5.2345	2.1700	6.6236	1.0920	7.7329	4.7465	4.4090	3.1152	2.5719	5.1181	5.4115	2.5172	3.0698	6.9684	6.7432	1.7644		1.7625	8.6941	7.8894	7.6900
H20	4.2202	2.7976	5.2345	2.1700	6.6236	1.0920	7.7329	4.4090	4.7465	2.5719	3.1152	5.4115	5.1181	3.0698	2.5172	6.7432	6.9684	1.7644	1.7625		8.6941	7.6900	7.8894
H21	4.7184	6.0150	3.4916	7.2626	2.1791	8.5449	1.0914	4.8767	4.8767	6.1787	6.1787	3.7656	3.7656	7.3642	7.3642	2.5040	2.5040	9.4245	8.6941	8.6941		1.7644	1.7644
H22	4.2202	5.2345	2.7976	6.6236	2.1700	7.7329	1.0920	4.4090	4.7465	5.1181	5.4115	3.1152	2.5719	6.9684	6.7432	2.5172	3.0698	8.6941	7.8894	7.6900	1.7644		1.7625
H23	4.2202	5.2345	2.7976	6.6236	2.1700	7.7329	1.0920	4.7465	4.4090	5.4115	5.1181	2.5719	3.1152	6.7432	6.9684	3.0698	2.5172	8.6941	7.6900	7.8894	1.7644	1.7625

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.102	C1	C2	H10	109.359
C1	C2	H11	109.359	C1	C3	C5	113.102
C1	C3	H12	109.359	C1	C3	H13	109.359
C2	C1	C3	113.038	C2	C1	H8	109.331
C2	C1	H9	109.331	C2	C4	C6	112.519
C2	C4	H14	109.200	C2	C4	H15	109.200
C3	C1	H8	109.331	C3	C1	H9	109.331
C3	C5	C7	112.519	C3	C5	H16	109.200
C3	C5	H17	109.200	C4	C2	H10	109.288
C4	C2	H11	109.288	C4	C6	H18	111.656
C4	C6	H19	110.885	C4	C6	H20	110.885
C5	C3	H12	109.288	C5	C3	H13	109.288
C5	C7	H21	111.656	C5	C7	H22	110.885
C5	C7	H23	110.885	C6	C4	H14	109.716
C6	C4	H15	109.716	C7	C5	H16	109.716
C7	C5	H17	109.716	H8	C1	H9	106.252
H10	C2	H11	106.214	H12	C3	H13	106.214
H14	C4	H15	106.294	H16	C5	H17	106.294
H18	C6	H19	107.821	H18	C6	H20	107.821
H19	C6	H20	107.604	H21	C7	H22	107.821
H21	C7	H23	107.821	H22	C7	H23	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	C	-0.223
3	C	-0.223
4	C	-0.220
5	C	-0.220
6	C	-0.409
7	C	-0.409
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117
18	H	0.131
19	H	0.129
20	H	0.129
21	H	0.131
22	H	0.129
23	H	0.129

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>	472.253
(<r²>)^1/2	21.731

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)