CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-276.304307
Energy at 298.15K	-276.321336
Nuclear repulsion energy	305.023004

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3008	2999	57.10
2	A₁	2951	2942	49.88
3	A₁	2941	2932	137.55
4	A₁	2928	2919	4.03
5	A₁	2921	2912	0.51
6	A₁	1484	1480	7.28
7	A₁	1470	1466	0.82
8	A₁	1457	1452	0.06
9	A₁	1452	1447	0.00
10	A₁	1379	1375	1.61
11	A₁	1354	1350	0.96
12	A₁	1292	1288	0.09
13	A₁	1120	1116	0.70
14	A₁	1021	1018	0.50
15	A₁	954	951	0.01
16	A₁	888	886	0.90
17	A₁	405	404	0.03
18	A₁	291	290	0.00
19	A₁	95	95	0.00
20	A₂	3003	2994	0.00
21	A₂	2963	2954	0.00
22	A₂	2937	2929	0.00
23	A₂	1466	1462	0.00
24	A₂	1304	1300	0.00
25	A₂	1296	1293	0.00
26	A₂	1214	1210	0.00
27	A₂	1010	1007	0.00
28	A₂	832	830	0.00
29	A₂	725	723	0.00
30	A₂	232	231	0.00
31	A₂	140	140	0.00
32	A₂	83	83	0.00
33	B₁	3004	2995	144.59
34	B₁	2975	2966	105.55
35	B₁	2950	2941	0.30
36	B₁	2932	2923	0.07
37	B₁	1466	1462	11.74
38	B₁	1309	1305	0.72
39	B₁	1264	1260	0.19
40	B₁	1177	1173	0.02
41	B₁	922	919	0.50
42	B₁	760	758	1.03
43	B₁	718	716	4.89
44	B₁	234	233	0.00
45	B₁	146	146	0.00
46	B₁	65	65	0.00
47	B₂	3008	2999	37.03
48	B₂	2951	2942	52.90
49	B₂	2936	2927	0.12
50	B₂	2921	2912	0.00
51	B₂	1478	1474	0.66
52	B₂	1463	1458	1.19
53	B₂	1452	1447	0.24
54	B₂	1379	1375	0.43
55	B₂	1350	1346	0.42
56	B₂	1335	1331	2.66
57	B₂	1237	1233	3.50
58	B₂	1057	1054	3.16
59	B₂	1021	1018	0.00
60	B₂	993	990	0.40
61	B₂	849	847	1.63
62	B₂	467	466	0.12
63	B₂	237	237	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46334.5 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 46195.5 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 BLYP/cc-pVTZ

A	B	C
0.40040	0.02371	0.02306

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
C2	0.000	1.291	-0.345
C3	0.000	-1.291	-0.345
C4	0.000	2.583	0.496
C5	0.000	-2.583	0.496
C6	0.000	3.866	-0.354
C7	0.000	-3.866	-0.354
H8	-0.880	0.000	1.160
H9	0.880	0.000	1.160
H10	-0.880	1.292	-1.008
H11	0.880	1.292	-1.008
H12	0.880	-1.292	-1.008
H13	-0.880	-1.292	-1.008
H14	0.879	2.583	1.158
H15	-0.879	2.583	1.158
H16	-0.879	-2.583	1.158
H17	0.879	-2.583	1.158
H18	0.000	4.765	0.276
H19	0.886	3.914	-1.002
H20	-0.886	3.914	-1.002
H21	0.000	-4.765	0.276
H22	-0.886	-3.914	-1.002
H23	0.886	-3.914	-1.002

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		1.5412	1.5412	2.5827	2.5827	3.9589	3.9589	1.1015	1.1015	2.1698	2.1698	2.1698	2.1698	2.8073	2.8073	2.8073	2.8073	4.7700	4.2836	4.2836	4.7700	4.2836	4.2836
C2	1.5412		2.5817	1.5414	3.9638	2.5755	5.1572	2.1691	2.1691	1.1016	1.1016	2.8078	2.8078	2.1682	2.1682	4.2471	4.2471	3.5290	2.8453	2.8453	6.0874	5.3202	5.3202
C3	1.5412	2.5817		3.9638	1.5414	5.1572	2.5755	2.1691	2.1691	2.8078	2.8078	1.1016	1.1016	4.2471	4.2471	2.1682	2.1682	6.0874	5.3202	5.3202	3.5290	2.8453	2.8453
C4	2.5827	1.5414	3.9638		5.1655	1.5395	6.5048	2.8081	2.8081	2.1684	2.1684	4.2483	4.2483	1.1006	1.1006	5.2815	5.2815	2.1932	2.1907	2.1907	7.3509	6.7255	6.7255
C5	2.5827	3.9638	1.5414	5.1655		6.5048	1.5395	2.8081	2.8081	4.2483	4.2483	2.1684	2.1684	5.2815	5.2815	1.1006	1.1006	7.3509	6.7255	6.7255	2.1932	2.1907	2.1907
C6	3.9589	2.5755	5.1572	1.5395	6.5048		7.7327	4.2444	4.2444	2.7981	2.7981	5.2733	5.2733	2.1696	2.1696	6.6822	6.6822	1.0974	1.0984	1.0984	8.6541	7.8571	7.8571
C7	3.9589	5.1572	2.5755	6.5048	1.5395	7.7327		4.2444	4.2444	5.2733	5.2733	2.7981	2.7981	6.6822	6.6822	2.1696	2.1696	8.6541	7.8571	7.8571	1.0974	1.0984	1.0984
H8	1.1015	2.1691	2.1691	2.8081	2.8081	4.2444	4.2444		1.7593	2.5238	3.0765	3.0765	2.5238	3.1248	2.5829	2.5829	3.1248	4.9254	4.8071	4.4712	4.9254	4.4712	4.8071
H9	1.1015	2.1691	2.1691	2.8081	2.8081	4.2444	4.2444	1.7593		3.0765	2.5238	2.5238	3.0765	2.5829	3.1248	3.1248	2.5829	4.9254	4.4712	4.8071	4.9254	4.8071	4.4712
H10	2.1698	1.1016	2.8078	2.1684	4.2483	2.7981	5.2733	2.5238	3.0765		1.7592	3.1257	2.5837	3.0744	2.5217	4.4391	4.7748	3.8058	3.1609	2.6219	6.2535	5.2056	5.4968
H11	2.1698	1.1016	2.8078	2.1684	4.2483	2.7981	5.2733	3.0765	2.5238	1.7592		2.5837	3.1257	2.5217	3.0744	4.7748	4.4391	3.8058	2.6219	3.1609	6.2535	5.4968	5.2056
H12	2.1698	2.8078	1.1016	4.2483	2.1684	5.2733	2.7981	3.0765	2.5238	3.1257	2.5837		1.7592	4.4391	4.7748	3.0744	2.5217	6.2535	5.2056	5.4968	3.8058	3.1609	2.6219
H13	2.1698	2.8078	1.1016	4.2483	2.1684	5.2733	2.7981	2.5238	3.0765	2.5837	3.1257	1.7592		4.7748	4.4391	2.5217	3.0744	6.2535	5.4968	5.2056	3.8058	2.6219	3.1609
H14	2.8073	2.1682	4.2471	1.1006	5.2815	2.1696	6.6822	3.1248	2.5829	3.0744	2.5217	4.4391	4.7748		1.7582	5.4567	5.1657	2.5124	2.5371	3.0905	7.4525	7.0701	6.8463
H15	2.8073	2.1682	4.2471	1.1006	5.2815	2.1696	6.6822	2.5829	3.1248	2.5217	3.0744	4.7748	4.4391	1.7582		5.1657	5.4567	2.5124	3.0905	2.5371	7.4525	6.8463	7.0701
H16	2.8073	4.2471	2.1682	5.2815	1.1006	6.6822	2.1696	2.5829	3.1248	4.4391	4.7748	3.0744	2.5217	5.4567	5.1657		1.7582	7.4525	7.0701	6.8463	2.5124	2.5371	3.0905
H17	2.8073	4.2471	2.1682	5.2815	1.1006	6.6822	2.1696	3.1248	2.5829	4.7748	4.4391	2.5217	3.0744	5.1657	5.4567	1.7582		7.4525	6.8463	7.0701	2.5124	3.0905	2.5371
H18	4.7700	3.5290	6.0874	2.1932	7.3509	1.0974	8.6541	4.9254	4.9254	3.8058	3.8058	6.2535	6.2535	2.5124	2.5124	7.4525	7.4525		1.7724	1.7724	9.5297	8.8167	8.8167
H19	4.2836	2.8453	5.3202	2.1907	6.7255	1.0984	7.8571	4.8071	4.4712	3.1609	2.6219	5.2056	5.4968	2.5371	3.0905	7.0701	6.8463	1.7724		1.7716	8.8167	8.0255	7.8275
H20	4.2836	2.8453	5.3202	2.1907	6.7255	1.0984	7.8571	4.4712	4.8071	2.6219	3.1609	5.4968	5.2056	3.0905	2.5371	6.8463	7.0701	1.7724	1.7716		8.8167	7.8275	8.0255
H21	4.7700	6.0874	3.5290	7.3509	2.1932	8.6541	1.0974	4.9254	4.9254	6.2535	6.2535	3.8058	3.8058	7.4525	7.4525	2.5124	2.5124	9.5297	8.8167	8.8167		1.7724	1.7724
H22	4.2836	5.3202	2.8453	6.7255	2.1907	7.8571	1.0984	4.4712	4.8071	5.2056	5.4968	3.1609	2.6219	7.0701	6.8463	2.5371	3.0905	8.8167	8.0255	7.8275	1.7724		1.7716
H23	4.2836	5.3202	2.8453	6.7255	2.1907	7.8571	1.0984	4.8071	4.4712	5.4968	5.2056	2.6219	3.1609	6.8463	7.0701	3.0905	2.5371	8.8167	7.8275	8.0255	1.7724	1.7716

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.828	C1	C2	H10	109.248
C1	C2	H11	109.248	C1	C3	C5	113.828
C1	C3	H12	109.248	C1	C3	H13	109.248
C2	C1	C3	113.769	C2	C1	H8	109.197
C2	C1	H9	109.197	C2	C4	C6	113.430
C2	C4	H14	109.165	C2	C4	H15	109.165
C3	C1	H8	109.197	C3	C1	H9	109.197
C3	C5	C7	113.430	C3	C5	H16	109.165
C3	C5	H17	109.165	C4	C2	H10	109.126
C4	C2	H11	109.126	C4	C6	H18	111.450
C4	C6	H19	111.197	C4	C6	H20	111.197
C5	C3	H12	109.126	C5	C3	H13	109.126
C5	C7	H21	111.450	C5	C7	H22	111.197
C5	C7	H23	111.197	C6	C4	H14	109.398
C6	C4	H15	109.398	C7	C5	H16	109.398
C7	C5	H17	109.398	H8	C1	H9	105.993
H10	C2	H11	105.968	H12	C3	H13	105.968
H14	C4	H15	106.018	H16	C5	H17	106.018
H18	C6	H19	107.650	H18	C6	H20	107.650
H19	C6	H20	107.506	H21	C7	H22	107.650
H21	C7	H23	107.650	H22	C7	H23	107.506

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.117
3	C	-0.117
4	C	-0.126
5	C	-0.126
6	C	-0.287
7	C	-0.287
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071
18	H	0.087
19	H	0.082
20	H	0.082
21	H	0.087
22	H	0.082
23	H	0.082

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	0.088	0.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.550	0.000	0.000
y	0.000	-50.916	0.000
z	0.000	0.000	-50.160

Traceless
	x	y	z
x	1.988	0.000	0.000
y	0.000	-1.561	0.000
z	0.000	0.000	-0.426

Polar
3z²-r²	-0.853
x²-y²	2.366
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	11.527	0.000	0.000
y	0.000	16.968	0.000
z	0.000	0.000	12.285

<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: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)