CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-275.490080
Energy at 298.15K	-275.507482
HF Energy	-274.426834
Nuclear repulsion energy	308.617348

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3010	38.97
2	A₁	3125	2920	22.80
3	A₁	3120	2915	97.66
4	A₁	3107	2903	24.22
5	A₁	3100	2896	0.59
6	A₁	1572	1469	5.31
7	A₁	1562	1460	0.00
8	A₁	1548	1446	0.02
9	A₁	1542	1441	0.00
10	A₁	1468	1372	2.53
11	A₁	1447	1352	0.08
12	A₁	1352	1263	0.03
13	A₁	1198	1119	0.58
14	A₁	1117	1044	0.65
15	A₁	1043	974	0.00
16	A₁	950	888	1.04
17	A₁	426	398	0.03
18	A₁	311	290	0.00
19	A₁	101	94	0.00
20	A₂	3221	3009	0.00
21	A₂	3174	2966	0.00
22	A₂	3150	2943	0.00
23	A₂	1563	1460	0.00
24	A₂	1372	1282	0.00
25	A₂	1364	1275	0.00
26	A₂	1286	1202	0.00
27	A₂	1054	985	0.00
28	A₂	872	815	0.00
29	A₂	755	706	0.00
30	A₂	262	245	0.00
31	A₂	147	137	0.00
32	A₂	76	71	0.00
33	B₁	3221	3010	86.73
34	B₁	3181	2972	105.59
35	B₁	3162	2955	0.59
36	B₁	3143	2937	0.23
37	B₁	1563	1460	11.03
38	B₁	1378	1288	0.83
39	B₁	1336	1248	0.22
40	B₁	1252	1170	0.02
41	B₁	967	903	0.53
42	B₁	794	742	0.94
43	B₁	745	696	3.90
44	B₁	265	247	0.00
45	B₁	149	139	0.00
46	B₁	66	62	0.00
47	B₂	3222	3010	25.44
48	B₂	3125	2920	40.35
49	B₂	3118	2914	0.03
50	B₂	3100	2897	0.00
51	B₂	1570	1467	0.99
52	B₂	1554	1452	0.60
53	B₂	1542	1441	0.19
54	B₂	1468	1372	0.75
55	B₂	1458	1362	0.60
56	B₂	1409	1317	2.05
57	B₂	1287	1203	3.23
58	B₂	1128	1054	2.10
59	B₂	1114	1041	1.37
60	B₂	1088	1016	0.03
61	B₂	918	857	1.94
62	B₂	493	460	0.08
63	B₂	250	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49334.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 46097.8 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=FULL/6-31G**

A	B	C
0.40534	0.02439	0.02371

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.273	-0.342
C3	0.000	-1.273	-0.342
C4	0.000	2.547	0.494
C5	0.000	-2.547	0.494
C6	0.000	3.812	-0.354
C7	0.000	-3.812	-0.354
H8	-0.875	0.000	1.152
H9	0.875	0.000	1.152
H10	-0.875	1.273	-0.998
H11	0.875	1.273	-0.998
H12	0.875	-1.273	-0.998
H13	-0.875	-1.273	-0.998
H14	0.874	2.545	1.149
H15	-0.874	2.545	1.149
H16	-0.874	-2.545	1.149
H17	0.874	-2.545	1.149
H18	0.000	4.708	0.264
H19	0.880	3.848	-0.996
H20	-0.880	3.848	-0.996
H21	0.000	-4.708	0.264
H22	-0.880	-3.848	-0.996
H23	0.880	-3.848	-0.996

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		1.5238	1.5238	2.5470	2.5470	3.9051	3.9051	1.0935	1.0935	2.1489	2.1489	2.1489	2.1489	2.7687	2.7687	2.7687	2.7687	4.7132	4.2191	4.2191	4.7132	4.2191	4.2191
C2	1.5238		2.5460	1.5237	3.9104	2.5386	5.0846	2.1486	2.1486	1.0936	1.0936	2.7712	2.7712	2.1455	2.1455	4.1905	4.1905	3.4876	2.7980	2.7980	6.0112	5.2365	5.2365
C3	1.5238	2.5460		3.9104	1.5237	5.0846	2.5386	2.1486	2.1486	2.7712	2.7712	1.0936	1.0936	4.1905	4.1905	2.1455	2.1455	6.0112	5.2365	5.2365	3.4876	2.7980	2.7980
C4	2.5470	1.5237	3.9104		5.0941	1.5226	6.4149	2.7723	2.7723	2.1480	2.1480	4.1936	4.1936	1.0922	1.0922	5.2075	5.2075	2.1727	2.1641	2.1641	7.2582	6.6244	6.6244
C5	2.5470	3.9104	1.5237	5.0941		6.4149	1.5226	2.7723	2.7723	4.1936	4.1936	2.1480	2.1480	5.2075	5.2075	1.0922	1.0922	7.2582	6.6244	6.6244	2.1727	2.1641	2.1641
C6	3.9051	2.5386	5.0846	1.5226	6.4149		7.6231	4.1906	4.1906	2.7610	2.7610	5.1995	5.1995	2.1514	2.1514	6.5897	6.5897	1.0886	1.0891	1.0891	8.5415	7.7360	7.7360
C7	3.9051	5.0846	2.5386	6.4149	1.5226	7.6231		4.1906	4.1906	5.1995	5.1995	2.7610	2.7610	6.5897	6.5897	2.1514	2.1514	8.5415	7.7360	7.7360	1.0886	1.0891	1.0891
H8	1.0935	2.1486	2.1486	2.7723	2.7723	4.1906	4.1906		1.7498	2.4985	3.0502	3.0502	2.4985	3.0876	2.5446	2.5446	3.0876	4.8697	4.7425	4.4061	4.8697	4.4061	4.7425
H9	1.0935	2.1486	2.1486	2.7723	2.7723	4.1906	4.1906	1.7498		3.0502	2.4985	2.4985	3.0502	2.5446	3.0876	3.0876	2.5446	4.8697	4.4061	4.7425	4.8697	4.7425	4.4061
H10	2.1489	1.0936	2.7712	2.1480	4.1936	2.7610	5.1995	2.4985	3.0502		1.7496	3.0896	2.5465	3.0470	2.4953	4.3802	4.7164	3.7620	3.1152	2.5743	6.1748	5.1208	5.4129
H11	2.1489	1.0936	2.7712	2.1480	4.1936	2.7610	5.1995	3.0502	2.4985	1.7496		2.5465	3.0896	2.4953	3.0470	4.7164	4.3802	3.7620	2.5743	3.1152	6.1748	5.4129	5.1208
H12	2.1489	2.7712	1.0936	4.1936	2.1480	5.1995	2.7610	3.0502	2.4985	3.0896	2.5465		1.7496	4.3802	4.7164	3.0470	2.4953	6.1748	5.1208	5.4129	3.7620	3.1152	2.5743
H13	2.1489	2.7712	1.0936	4.1936	2.1480	5.1995	2.7610	2.4985	3.0502	2.5465	3.0896	1.7496		4.7164	4.3802	2.4953	3.0470	6.1748	5.4129	5.1208	3.7620	2.5743	3.1152
H14	2.7687	2.1455	4.1905	1.0922	5.2075	2.1514	6.5897	3.0876	2.5446	3.0470	2.4953	4.3802	4.7164		1.7479	5.3810	5.0892	2.4951	2.5093	3.0612	7.3580	6.9665	6.7423
H15	2.7687	2.1455	4.1905	1.0922	5.2075	2.1514	6.5897	2.5446	3.0876	2.4953	3.0470	4.7164	4.3802	1.7479		5.0892	5.3810	2.4951	3.0612	2.5093	7.3580	6.7423	6.9665
H16	2.7687	4.1905	2.1455	5.2075	1.0922	6.5897	2.1514	2.5446	3.0876	4.3802	4.7164	3.0470	2.4953	5.3810	5.0892		1.7479	7.3580	6.9665	6.7423	2.4951	2.5093	3.0612
H17	2.7687	4.1905	2.1455	5.2075	1.0922	6.5897	2.1514	3.0876	2.5446	4.7164	4.3802	2.4953	3.0470	5.0892	5.3810	1.7479		7.3580	6.7423	6.9665	2.4951	3.0612	2.5093
H18	4.7132	3.4876	6.0112	2.1727	7.2582	1.0886	8.5415	4.8697	4.8697	3.7620	3.7620	6.1748	6.1748	2.4951	2.4951	7.3580	7.3580		1.7606	1.7606	9.4151	8.6919	8.6919
H19	4.2191	2.7980	5.2365	2.1641	6.6244	1.0891	7.7360	4.7425	4.4061	3.1152	2.5743	5.1208	5.4129	2.5093	3.0612	6.9665	6.7423	1.7606		1.7591	8.6919	7.8935	7.6950
H20	4.2191	2.7980	5.2365	2.1641	6.6244	1.0891	7.7360	4.4061	4.7425	2.5743	3.1152	5.4129	5.1208	3.0612	2.5093	6.7423	6.9665	1.7606	1.7591		8.6919	7.6950	7.8935
H21	4.7132	6.0112	3.4876	7.2582	2.1727	8.5415	1.0886	4.8697	4.8697	6.1748	6.1748	3.7620	3.7620	7.3580	7.3580	2.4951	2.4951	9.4151	8.6919	8.6919		1.7606	1.7606
H22	4.2191	5.2365	2.7980	6.6244	2.1641	7.7360	1.0891	4.4061	4.7425	5.1208	5.4129	3.1152	2.5743	6.9665	6.7423	2.5093	3.0612	8.6919	7.8935	7.6950	1.7606		1.7591
H23	4.2191	5.2365	2.7980	6.6244	2.1641	7.7360	1.0891	4.7425	4.4061	5.4129	5.1208	2.5743	3.1152	6.7423	6.9665	3.0612	2.5093	8.6919	7.6950	7.8935	1.7606	1.7591

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.395	C1	C2	H10	109.269
C1	C2	H11	109.269	C1	C3	C5	113.395
C1	C3	H12	109.269	C1	C3	H13	109.269
C2	C1	C3	113.319	C2	C1	H8	109.250
C2	C1	H9	109.250	C2	C4	C6	112.884
C2	C4	H14	109.094	C2	C4	H15	109.094
C3	C1	H8	109.250	C3	C1	H9	109.250
C3	C5	C7	112.884	C3	C5	H16	109.094
C3	C5	H17	109.094	C4	C2	H10	109.207
C4	C2	H11	109.207	C4	C6	H18	111.543
C4	C6	H19	110.819	C4	C6	H20	110.819
C5	C3	H12	109.207	C5	C3	H13	109.207
C5	C7	H21	111.543	C5	C7	H22	110.819
C5	C7	H23	110.819	C6	C4	H14	109.630
C6	C4	H15	109.630	C7	C5	H16	109.630
C7	C5	H17	109.630	H8	C1	H9	106.282
H10	C2	H11	106.248	H12	C3	H13	106.248
H14	C4	H15	106.293	H16	C5	H17	106.293
H18	C6	H19	107.893	H18	C6	H20	107.893
H19	C6	H20	107.719	H21	C7	H22	107.893
H21	C7	H23	107.893	H22	C7	H23	107.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.196
3	C	-0.196
4	C	-0.202
5	C	-0.202
6	C	-0.332
7	C	-0.332
8	H	0.101
9	H	0.101
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.109
19	H	0.108
20	H	0.108
21	H	0.109
22	H	0.108
23	H	0.108

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>	472.242
(<r²>)^1/2	21.731

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)