CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-276.327596
Energy at 298.15K	-276.344792
Nuclear repulsion energy	307.064048

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2997	48.78
2	A₁	3041	2920	37.81
3	A₁	3035	2914	148.42
4	A₁	3023	2903	13.54
5	A₁	3017	2897	0.17
6	A₁	1512	1452	13.45
7	A₁	1501	1441	0.57
8	A₁	1491	1431	0.05
9	A₁	1486	1427	0.01
10	A₁	1413	1357	4.24
11	A₁	1400	1344	0.00
12	A₁	1312	1260	0.01
13	A₁	1160	1114	0.86
14	A₁	1082	1039	0.83
15	A₁	1010	970	0.00
16	A₁	921	884	1.47
17	A₁	415	398	0.03
18	A₁	303	291	0.00
19	A₁	98	94	0.00
20	A₂	3116	2992	0.00
21	A₂	3075	2953	0.00
22	A₂	3050	2929	0.00
23	A₂	1499	1439	0.00
24	A₂	1332	1279	0.00
25	A₂	1323	1270	0.00
26	A₂	1238	1189	0.00
27	A₂	1026	985	0.00
28	A₂	847	814	0.00
29	A₂	737	707	0.00
30	A₂	242	232	0.00
31	A₂	145	140	0.00
32	A₂	81	78	0.00
33	B₁	3117	2992	120.81
34	B₁	3085	2962	112.45
35	B₁	3063	2941	0.03
36	B₁	3044	2922	0.06
37	B₁	1499	1439	18.33
38	B₁	1338	1284	1.06
39	B₁	1291	1239	0.20
40	B₁	1201	1153	0.05
41	B₁	939	902	0.80
42	B₁	773	742	1.42
43	B₁	730	701	5.30
44	B₁	244	235	0.00
45	B₁	148	142	0.00
46	B₁	68	65	0.00
47	B₂	3121	2997	33.16
48	B₂	3040	2919	56.53
49	B₂	3032	2911	0.00
50	B₂	3017	2897	0.01
51	B₂	1507	1447	1.76
52	B₂	1494	1435	1.78
53	B₂	1485	1426	0.20
54	B₂	1414	1358	2.62
55	B₂	1408	1351	1.84
56	B₂	1365	1311	1.15
57	B₂	1252	1202	1.08
58	B₂	1093	1049	3.69
59	B₂	1078	1035	1.52
60	B₂	1054	1012	0.10
61	B₂	889	853	2.65
62	B₂	481	462	0.09
63	B₂	242	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47781.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 45874.6 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 B3PW91/6-31+G**

A	B	C
0.40347	0.02412	0.02345

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.280	-0.343
C3	0.000	-1.280	-0.343
C4	0.000	2.560	0.493
C5	0.000	-2.560	0.493
C6	0.000	3.833	-0.352
C7	0.000	-3.833	-0.352
H8	-0.878	0.000	1.156
H9	0.878	0.000	1.156
H10	-0.878	1.281	-1.006
H11	0.878	1.281	-1.006
H12	0.878	-1.281	-1.006
H13	-0.878	-1.281	-1.006
H14	0.877	2.560	1.155
H15	-0.877	2.560	1.155
H16	-0.877	-2.560	1.155
H17	0.877	-2.560	1.155
H18	0.000	4.732	0.274
H19	0.884	3.879	-0.999
H20	-0.884	3.879	-0.999
H21	0.000	-4.732	0.274
H22	-0.884	-3.879	-0.999
H23	0.884	-3.879	-0.999

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		1.5290	1.5290	2.5605	2.5605	3.9250	3.9250	1.0999	1.0999	2.1585	2.1585	2.1585	2.1585	2.7854	2.7854	2.7854	2.7854	4.7367	4.2493	4.2493	4.7367	4.2493	4.2493
C2	1.5290		2.5595	1.5293	3.9301	2.5531	5.1126	2.1579	2.1579	1.0999	1.0999	2.7867	2.7867	2.1565	2.1565	4.2135	4.2135	3.5066	2.8228	2.8228	6.0429	5.2749	5.2749
C3	1.5290	2.5595		3.9301	1.5293	5.1126	2.5531	2.1579	2.1579	2.7867	2.7867	1.0999	1.0999	4.2135	4.2135	2.1565	2.1565	6.0429	5.2749	5.2749	3.5066	2.8228	2.8228
C4	2.5605	1.5293	3.9301		5.1210	1.5273	6.4489	2.7870	2.7870	2.1573	2.1573	4.2156	4.2156	1.0989	1.0989	5.2368	5.2368	2.1821	2.1784	2.1784	7.2954	6.6689	6.6689
C5	2.5605	3.9301	1.5293	5.1210		6.4489	1.5273	2.7870	2.7870	4.2156	4.2156	2.1573	2.1573	5.2368	5.2368	1.0989	1.0989	7.2954	6.6689	6.6689	2.1821	2.1784	2.1784
C6	3.9250	2.5531	5.1126	1.5273	6.4489		7.6657	4.2115	4.2115	2.7769	2.7769	5.2294	5.2294	2.1587	2.1587	6.6260	6.6260	1.0953	1.0963	1.0963	8.5873	7.7893	7.7893
C7	3.9250	5.1126	2.5531	6.4489	1.5273	7.6657		4.2115	4.2115	5.2294	5.2294	2.7769	2.7769	6.6260	6.6260	2.1587	2.1587	8.5873	7.7893	7.7893	1.0953	1.0963	1.0963
H8	1.0999	2.1579	2.1579	2.7870	2.7870	4.2115	4.2115		1.7560	2.5128	3.0655	3.0655	2.5128	3.1038	2.5598	2.5598	3.1038	4.8925	4.7746	4.4376	4.8925	4.4376	4.7746
H9	1.0999	2.1579	2.1579	2.7870	2.7870	4.2115	4.2115	1.7560		3.0655	2.5128	2.5128	3.0655	2.5598	3.1038	3.1038	2.5598	4.8925	4.4376	4.7746	4.8925	4.7746	4.4376
H10	2.1585	1.0999	2.7867	2.1573	4.2156	2.7769	5.2294	2.5128	3.0655		1.7558	3.1054	2.5614	3.0632	2.5105	4.4063	4.7430	3.7838	3.1393	2.5984	6.2094	5.1598	5.4523
H11	2.1585	1.0999	2.7867	2.1573	4.2156	2.7769	5.2294	3.0655	2.5128	1.7558		2.5614	3.1054	2.5105	3.0632	4.7430	4.4063	3.7838	2.5984	3.1393	6.2094	5.4523	5.1598
H12	2.1585	2.7867	1.0999	4.2156	2.1573	5.2294	2.7769	3.0655	2.5128	3.1054	2.5614		1.7558	4.4063	4.7430	3.0632	2.5105	6.2094	5.1598	5.4523	3.7838	3.1393	2.5984
H13	2.1585	2.7867	1.0999	4.2156	2.1573	5.2294	2.7769	2.5128	3.0655	2.5614	3.1054	1.7558		4.7430	4.4063	2.5105	3.0632	6.2094	5.4523	5.1598	3.7838	2.5984	3.1393
H14	2.7854	2.1565	4.2135	1.0989	5.2368	2.1587	6.6260	3.1038	2.5598	3.0632	2.5105	4.4063	4.7430		1.7546	5.4118	5.1195	2.5023	2.5255	3.0790	7.3965	7.0141	6.7894
H15	2.7854	2.1565	4.2135	1.0989	5.2368	2.1587	6.6260	2.5598	3.1038	2.5105	3.0632	4.7430	4.4063	1.7546		5.1195	5.4118	2.5023	3.0790	2.5255	7.3965	6.7894	7.0141
H16	2.7854	4.2135	2.1565	5.2368	1.0989	6.6260	2.1587	2.5598	3.1038	4.4063	4.7430	3.0632	2.5105	5.4118	5.1195		1.7546	7.3965	7.0141	6.7894	2.5023	2.5255	3.0790
H17	2.7854	4.2135	2.1565	5.2368	1.0989	6.6260	2.1587	3.1038	2.5598	4.7430	4.4063	2.5105	3.0632	5.1195	5.4118	1.7546		7.3965	6.7894	7.0141	2.5023	3.0790	2.5255
H18	4.7367	3.5066	6.0429	2.1821	7.2954	1.0953	8.5873	4.8925	4.8925	3.7838	3.7838	6.2094	6.2094	2.5023	2.5023	7.3965	7.3965		1.7688	1.7688	9.4632	8.7490	8.7490
H19	4.2493	2.8228	5.2749	2.1784	6.6689	1.0963	7.7893	4.7746	4.4376	3.1393	2.5984	5.1598	5.4523	2.5255	3.0790	7.0141	6.7894	1.7688		1.7677	8.7490	7.9570	7.7582
H20	4.2493	2.8228	5.2749	2.1784	6.6689	1.0963	7.7893	4.4376	4.7746	2.5984	3.1393	5.4523	5.1598	3.0790	2.5255	6.7894	7.0141	1.7688	1.7677		8.7490	7.7582	7.9570
H21	4.7367	6.0429	3.5066	7.2954	2.1821	8.5873	1.0953	4.8925	4.8925	6.2094	6.2094	3.7838	3.7838	7.3965	7.3965	2.5023	2.5023	9.4632	8.7490	8.7490		1.7688	1.7688
H22	4.2493	5.2749	2.8228	6.6689	2.1784	7.7893	1.0963	4.4376	4.7746	5.1598	5.4523	3.1393	2.5984	7.0141	6.7894	2.5255	3.0790	8.7490	7.9570	7.7582	1.7688		1.7677
H23	4.2493	5.2749	2.8228	6.6689	2.1784	7.7893	1.0963	4.7746	4.4376	5.4523	5.1598	2.5984	3.1393	6.7894	7.0141	3.0790	2.5255	8.7490	7.7582	7.9570	1.7688	1.7677

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.694	C1	C2	H10	109.296
C1	C2	H11	109.296	C1	C3	C5	113.694
C1	C3	H12	109.296	C1	C3	H13	109.296
C2	C1	C3	113.643	C2	C1	H8	109.246
C2	C1	H9	109.246	C2	C4	C6	113.289
C2	C4	H14	109.179	C2	C4	H15	109.179
C3	C1	H8	109.246	C3	C1	H9	109.246
C3	C5	C7	113.289	C3	C5	H16	109.179
C3	C5	H17	109.179	C4	C2	H10	109.180
C4	C2	H11	109.180	C4	C6	H18	111.554
C4	C6	H19	111.197	C4	C6	H20	111.197
C5	C3	H12	109.180	C5	C3	H13	109.180
C5	C7	H21	111.554	C5	C7	H22	111.197
C5	C7	H23	111.197	C6	C4	H14	109.491
C6	C4	H15	109.491	C7	C5	H16	109.491
C7	C5	H17	109.491	H8	C1	H9	105.927
H10	C2	H11	105.903	H12	C3	H13	105.903
H14	C4	H15	105.948	H16	C5	H17	105.948
H18	C6	H19	107.621	H18	C6	H20	107.621
H19	C6	H20	107.452	H21	C7	H22	107.621
H21	C7	H23	107.621	H22	C7	H23	107.452

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.304
3	C	-0.304
4	C	-0.149
5	C	-0.149
6	C	-0.674
7	C	-0.674
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152
14	H	0.154
15	H	0.154
16	H	0.154
17	H	0.154
18	H	0.161
19	H	0.159
20	H	0.159
21	H	0.161
22	H	0.159
23	H	0.159

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.078	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.587	0.000	0.000
y	0.000	-49.705	0.000
z	0.000	0.000	-49.208

Traceless
	x	y	z
x	1.869	0.000	0.000
y	0.000	-1.307	0.000
z	0.000	0.000	-0.562

Polar
3z²-r²	-1.123
x²-y²	2.118
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.779	0.000	0.000
y	0.000	15.166	0.000
z	0.000	0.000	11.649

<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: B3PW91/6-31+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: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)