CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-276.505216
Energy at 298.15K	-276.522438
HF Energy	-276.505216
Nuclear repulsion energy	307.365482

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2981	50.77
2	A₁	3020	2921	44.71
3	A₁	3011	2913	132.74
4	A₁	2999	2901	6.45
5	A₁	2992	2895	0.40
6	A₁	1517	1468	10.76
7	A₁	1503	1455	0.92
8	A₁	1491	1442	0.11
9	A₁	1486	1438	0.00
10	A₁	1414	1368	2.22
11	A₁	1399	1353	0.64
12	A₁	1325	1282	0.05
13	A₁	1157	1119	0.71
14	A₁	1063	1028	0.55
15	A₁	993	961	0.00
16	A₁	917	887	0.97
17	A₁	417	403	0.03
18	A₁	301	291	0.00
19	A₁	98	95	0.00
20	A₂	3076	2976	0.00
21	A₂	3037	2939	0.00
22	A₂	3012	2914	0.00
23	A₂	1499	1451	0.00
24	A₂	1337	1293	0.00
25	A₂	1329	1286	0.00
26	A₂	1246	1205	0.00
27	A₂	1032	999	0.00
28	A₂	851	823	0.00
29	A₂	738	714	0.00
30	A₂	237	230	0.00
31	A₂	143	138	0.00
32	A₂	82	79	0.00
33	B₁	3077	2977	134.97
34	B₁	3049	2950	96.40
35	B₁	3024	2926	0.16
36	B₁	3006	2908	0.08
37	B₁	1499	1451	13.63
38	B₁	1342	1299	0.76
39	B₁	1297	1254	0.19
40	B₁	1209	1169	0.02
41	B₁	943	913	0.50
42	B₁	776	751	1.04
43	B₁	730	707	4.85
44	B₁	240	232	0.00
45	B₁	148	143	0.00
46	B₁	66	64	0.00
47	B₂	3081	2981	34.89
48	B₂	3019	2921	49.69
49	B₂	3007	2909	0.01
50	B₂	2992	2894	0.01
51	B₂	1511	1462	0.83
52	B₂	1496	1447	1.36
53	B₂	1486	1438	0.25
54	B₂	1415	1369	1.05
55	B₂	1399	1354	0.92
56	B₂	1373	1328	1.86
57	B₂	1267	1226	2.15
58	B₂	1090	1054	2.75
59	B₂	1064	1029	0.06
60	B₂	1034	1001	0.31
61	B₂	880	851	1.76
62	B₂	481	466	0.10
63	B₂	243	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47520.1 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 45975.7 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 B3LYP/aug-cc-pVTZ

A	B	C
0.40536	0.02412	0.02345

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.489
C2	0.000	1.288	-0.339
C3	0.000	-1.288	-0.339
C4	0.000	2.576	0.489
C5	0.000	-2.576	0.489
C6	0.000	3.852	-0.349
C7	0.000	-3.852	-0.349
H8	-0.877	0.000	1.148
H9	0.877	0.000	1.148
H10	-0.877	1.289	-0.998
H11	0.877	1.289	-0.998
H12	0.877	-1.289	-0.998
H13	-0.877	-1.289	-0.998
H14	0.876	2.573	1.148
H15	-0.876	2.573	1.148
H16	-0.876	-2.573	1.148
H17	0.876	-2.573	1.148
H18	0.000	4.752	0.272
H19	0.881	3.901	-0.995
H20	-0.881	3.901	-0.995
H21	0.000	-4.752	0.272
H22	-0.881	-3.901	-0.995
H23	0.881	-3.901	-0.995

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		1.5311	1.5311	2.5755	2.5755	3.9426	3.9426	1.0968	1.0968	2.1546	2.1546	2.1546	2.1546	2.7970	2.7970	2.7970	2.7970	4.7566	4.2656	4.2656	4.7566	4.2656	4.2656
C2	1.5311		2.5760	1.5304	3.9511	2.5644	5.1404	2.1536	2.1536	1.0971	1.0971	2.8012	2.8012	2.1515	2.1515	4.2292	4.2292	3.5171	2.8343	2.8343	6.0705	5.3038	5.3038
C3	1.5311	2.5760		3.9511	1.5304	5.1404	2.5644	2.1536	2.1536	2.8012	2.8012	1.0971	1.0971	4.2292	4.2292	2.1515	2.1515	6.0705	5.3038	5.3038	3.5171	2.8343	2.8343
C4	2.5755	1.5304	3.9511		5.1510	1.5273	6.4823	2.7995	2.7995	2.1522	2.1522	4.2327	4.2327	1.0965	1.0965	5.2642	5.2642	2.1869	2.1758	2.1758	7.3304	6.7022	6.7022
C5	2.5755	3.9511	1.5304	5.1510		6.4823	1.5273	2.7995	2.7995	4.2327	4.2327	2.1522	2.1522	5.2642	5.2642	1.0965	1.0965	7.3304	6.7022	6.7022	2.1869	2.1758	2.1758
C6	3.9426	2.5644	5.1404	1.5273	6.4823		7.7047	4.2251	4.2251	2.7854	2.7854	5.2562	5.2562	2.1553	2.1553	6.6557	6.6557	1.0933	1.0935	1.0935	8.6265	7.8296	7.8296
C7	3.9426	5.1404	2.5644	6.4823	1.5273	7.7047		4.2251	4.2251	5.2562	5.2562	2.7854	2.7854	6.6557	6.6557	2.1553	2.1553	8.6265	7.8296	7.8296	1.0933	1.0935	1.0935
H8	1.0968	2.1536	2.1536	2.7995	2.7995	4.2251	4.2251		1.7540	2.5030	3.0565	3.0565	2.5030	3.1138	2.5732	2.5732	3.1138	4.9106	4.7853	4.4506	4.9106	4.4506	4.7853
H9	1.0968	2.1536	2.1536	2.7995	2.7995	4.2251	4.2251	1.7540		3.0565	2.5030	2.5030	3.0565	2.5732	3.1138	3.1138	2.5732	4.9106	4.4506	4.7853	4.9106	4.7853	4.4506
H10	2.1546	1.0971	2.8012	2.1522	4.2327	2.7854	5.2562	2.5030	3.0565		1.7544	3.1190	2.5788	3.0537	2.5000	4.4184	4.7536	3.7906	3.1481	2.6113	6.2351	5.1901	5.4799
H11	2.1546	1.0971	2.8012	2.1522	4.2327	2.7854	5.2562	3.0565	2.5030	1.7544		2.5788	3.1190	2.5000	3.0537	4.7536	4.4184	3.7906	2.6113	3.1481	6.2351	5.4799	5.1901
H12	2.1546	2.8012	1.0971	4.2327	2.1522	5.2562	2.7854	3.0565	2.5030	3.1190	2.5788		1.7544	4.4184	4.7536	3.0537	2.5000	6.2351	5.1901	5.4799	3.7906	3.1481	2.6113
H13	2.1546	2.8012	1.0971	4.2327	2.1522	5.2562	2.7854	2.5030	3.0565	2.5788	3.1190	1.7544		4.7536	4.4184	2.5000	3.0537	6.2351	5.4799	5.1901	3.7906	2.6113	3.1481
H14	2.7970	2.1515	4.2292	1.0965	5.2642	2.1553	6.6557	3.1138	2.5732	3.0537	2.5000	4.4184	4.7536		1.7526	5.4367	5.1465	2.5060	2.5207	3.0728	7.4289	7.0422	6.8193
H15	2.7970	2.1515	4.2292	1.0965	5.2642	2.1553	6.6557	2.5732	3.1138	2.5000	3.0537	4.7536	4.4184	1.7526		5.1465	5.4367	2.5060	3.0728	2.5207	7.4289	6.8193	7.0422
H16	2.7970	4.2292	2.1515	5.2642	1.0965	6.6557	2.1553	2.5732	3.1138	4.4184	4.7536	3.0537	2.5000	5.4367	5.1465		1.7526	7.4289	7.0422	6.8193	2.5060	2.5207	3.0728
H17	2.7970	4.2292	2.1515	5.2642	1.0965	6.6557	2.1553	3.1138	2.5732	4.7536	4.4184	2.5000	3.0537	5.1465	5.4367	1.7526		7.4289	6.8193	7.0422	2.5060	3.0728	2.5207
H18	4.7566	3.5171	6.0705	2.1869	7.3304	1.0933	8.6265	4.9106	4.9106	3.7906	3.7906	6.2351	6.2351	2.5060	2.5060	7.4289	7.4289		1.7626	1.7626	9.5033	8.7890	8.7890
H19	4.2656	2.8343	5.3038	2.1758	6.7022	1.0935	7.8296	4.7853	4.4506	3.1481	2.6113	5.1901	5.4799	2.5207	3.0728	7.0422	6.8193	1.7626		1.7623	8.7890	7.9979	7.8014
H20	4.2656	2.8343	5.3038	2.1758	6.7022	1.0935	7.8296	4.4506	4.7853	2.6113	3.1481	5.4799	5.1901	3.0728	2.5207	6.8193	7.0422	1.7626	1.7623		8.7890	7.8014	7.9979
H21	4.7566	6.0705	3.5171	7.3304	2.1869	8.6265	1.0933	4.9106	4.9106	6.2351	6.2351	3.7906	3.7906	7.4289	7.4289	2.5060	2.5060	9.5033	8.7890	8.7890		1.7626	1.7626
H22	4.2656	5.3038	2.8343	6.7022	2.1758	7.8296	1.0935	4.4506	4.7853	5.1901	5.4799	3.1481	2.6113	7.0422	6.8193	2.5207	3.0728	8.7890	7.9979	7.8014	1.7626		1.7623
H23	4.2656	5.3038	2.8343	6.7022	2.1758	7.8296	1.0935	4.7853	4.4506	5.4799	5.1901	2.6113	3.1481	6.8193	7.0422	3.0728	2.5207	8.7890	7.8014	7.9979	1.7626	1.7623

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.545	C1	C2	H10	109.014
C1	C2	H11	109.014	C1	C3	C5	114.545
C1	C3	H12	109.014	C1	C3	H13	109.014
C2	C1	C3	114.536	C2	C1	H8	108.947
C2	C1	H9	108.947	C2	C4	C6	113.998
C2	C4	H14	108.855	C2	C4	H15	108.855
C3	C1	H8	108.947	C3	C1	H9	108.947
C3	C5	C7	113.998	C3	C5	H16	108.855
C3	C5	H17	108.855	C4	C2	H10	108.879
C4	C2	H11	108.879	C4	C6	H18	112.066
C4	C6	H19	111.159	C4	C6	H20	111.159
C5	C3	H12	108.879	C5	C3	H13	108.879
C5	C7	H21	112.066	C5	C7	H22	111.159
C5	C7	H23	111.159	C6	C4	H14	109.363
C6	C4	H15	109.363	C7	C5	H16	109.363
C7	C5	H17	109.363	H8	C1	H9	106.191
H10	C2	H11	106.180	H12	C3	H13	106.180
H14	C4	H15	106.105	H16	C5	H17	106.105
H18	C6	H19	107.423	H18	C6	H20	107.423
H19	C6	H20	107.380	H21	C7	H22	107.423
H21	C7	H23	107.423	H22	C7	H23	107.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)