CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-276.231874
Energy at 298.15K	-276.249035
Nuclear repulsion energy	308.085638

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3000	43.47
2	A₁	3058	2920	35.43
3	A₁	3051	2913	121.35
4	A₁	3040	2903	16.96
5	A₁	3032	2895	0.24
6	A₁	1520	1451	6.96
7	A₁	1510	1441	0.25
8	A₁	1496	1428	0.02
9	A₁	1492	1424	0.00
10	A₁	1419	1355	2.92
11	A₁	1403	1340	0.00
12	A₁	1309	1250	0.02
13	A₁	1165	1112	0.84
14	A₁	1088	1039	0.77
15	A₁	1020	974	0.00
16	A₁	923	881	1.59
17	A₁	406	387	0.05
18	A₁	302	288	0.00
19	A₁	94	90	0.00
20	A₂	3136	2994	0.00
21	A₂	3094	2954	0.00
22	A₂	3069	2930	0.00
23	A₂	1505	1437	0.00
24	A₂	1329	1269	0.00
25	A₂	1325	1265	0.00
26	A₂	1240	1184	0.00
27	A₂	1025	979	0.00
28	A₂	843	804	0.00
29	A₂	736	703	0.00
30	A₂	243	232	0.00
31	A₂	143	137	0.00
32	A₂	83	79	0.00
33	B₁	3136	2994	107.43
34	B₁	3102	2962	111.14
35	B₁	3082	2942	0.00
36	B₁	3061	2922	0.07
37	B₁	1505	1437	13.31
38	B₁	1337	1276	0.90
39	B₁	1291	1233	0.11
40	B₁	1205	1150	0.09
41	B₁	936	894	0.98
42	B₁	769	735	1.57
43	B₁	731	698	6.10
44	B₁	245	234	0.00
45	B₁	150	143	0.00
46	B₁	66	63	0.01
47	B₂	3142	3000	29.93
48	B₂	3057	2919	45.88
49	B₂	3049	2911	0.09
50	B₂	3034	2897	0.01
51	B₂	1516	1448	0.99
52	B₂	1501	1434	0.86
53	B₂	1491	1424	0.31
54	B₂	1419	1355	0.77
55	B₂	1417	1353	1.29
56	B₂	1365	1303	2.22
57	B₂	1249	1192	3.44
58	B₂	1098	1048	2.42
59	B₂	1084	1035	2.11
60	B₂	1062	1014	0.01
61	B₂	894	854	2.83
62	B₂	474	453	0.05
63	B₂	235	224	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47971.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 45803.1 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 B1B95/6-31G**

A	B	C
0.40493	0.02431	0.02364

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.275	-0.343
C3	0.000	-1.275	-0.343
C4	0.000	2.550	0.493
C5	0.000	-2.550	0.493
C6	0.000	3.817	-0.351
C7	0.000	-3.817	-0.351
H8	-0.876	0.000	1.154
H9	0.876	0.000	1.154
H10	-0.876	1.276	-1.004
H11	0.876	1.276	-1.004
H12	0.876	-1.276	-1.004
H13	-0.876	-1.276	-1.004
H14	0.875	2.548	1.153
H15	-0.875	2.548	1.153
H16	-0.875	-2.548	1.153
H17	0.875	-2.548	1.153
H18	0.000	4.716	0.271
H19	0.882	3.861	-0.997
H20	-0.882	3.861	-0.997
H21	0.000	-4.716	0.271
H22	-0.882	-3.861	-0.997
H23	0.882	-3.861	-0.997

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		1.5240	1.5240	2.5501	2.5501	3.9094	3.9094	1.0976	1.0976	2.1529	2.1529	2.1529	2.1529	2.7735	2.7735	2.7735	2.7735	4.7211	4.2313	4.2313	4.7211	4.2313	4.2313
C2	1.5240		2.5496	1.5244	3.9150	2.5426	5.0921	2.1524	2.1524	1.0977	1.0977	2.7766	2.7766	2.1502	2.1502	4.1968	4.1968	3.4954	2.8097	2.8097	6.0220	5.2519	5.2519
C3	1.5240	2.5496		3.9150	1.5244	5.0921	2.5426	2.1524	2.1524	2.7766	2.7766	1.0977	1.0977	4.1968	4.1968	2.1502	2.1502	6.0220	5.2519	5.2519	3.4954	2.8097	2.8097
C4	2.5501	1.5244	3.9150		5.1002	1.5223	6.4230	2.7763	2.7763	2.1522	2.1522	4.2004	4.2004	1.0966	1.0966	5.2142	5.2142	2.1771	2.1713	2.1713	7.2694	6.6407	6.6407
C5	2.5501	3.9150	1.5244	5.1002		6.4230	1.5223	2.7763	2.7763	4.2004	4.2004	2.1522	2.1522	5.2142	5.2142	1.0966	1.0966	7.2694	6.6407	6.6407	2.1771	2.1713	2.1713
C6	3.9094	2.5426	5.0921	1.5223	6.4230		7.6347	4.1958	4.1958	2.7666	2.7666	5.2088	5.2088	2.1543	2.1543	6.5984	6.5984	1.0928	1.0939	1.0939	8.5559	7.7558	7.7558
C7	3.9094	5.0921	2.5426	6.4230	1.5223	7.6347		4.1958	4.1958	5.2088	5.2088	2.7666	2.7666	6.5984	6.5984	2.1543	2.1543	8.5559	7.7558	7.7558	1.0928	1.0939	1.0939
H8	1.0976	2.1524	2.1524	2.7763	2.7763	4.1958	4.1958		1.7515	2.5074	3.0586	3.0586	2.5074	3.0912	2.5475	2.5475	3.0912	4.8772	4.7565	4.4199	4.8772	4.4199	4.7565
H9	1.0976	2.1524	2.1524	2.7763	2.7763	4.1958	4.1958	1.7515		3.0586	2.5074	2.5074	3.0586	2.5475	3.0912	3.0912	2.5475	4.8772	4.4199	4.7565	4.8772	4.7565	4.4199
H10	2.1529	1.0977	2.7766	2.1522	4.2004	2.7666	5.2088	2.5074	3.0586		1.7514	3.0945	2.5512	3.0559	2.5047	4.3900	4.7262	3.7721	3.1261	2.5854	6.1880	5.1367	5.4290
H11	2.1529	1.0977	2.7766	2.1522	4.2004	2.7666	5.2088	3.0586	2.5074	1.7514		2.5512	3.0945	2.5047	3.0559	4.7262	4.3900	3.7721	2.5854	3.1261	6.1880	5.4290	5.1367
H12	2.1529	2.7766	1.0977	4.2004	2.1522	5.2088	2.7666	3.0586	2.5074	3.0945	2.5512		1.7514	4.3900	4.7262	3.0559	2.5047	6.1880	5.1367	5.4290	3.7721	3.1261	2.5854
H13	2.1529	2.7766	1.0977	4.2004	2.1522	5.2088	2.7666	2.5074	3.0586	2.5512	3.0945	1.7514		4.7262	4.3900	2.5047	3.0559	6.1880	5.4290	5.1367	3.7721	2.5854	3.1261
H14	2.7735	2.1502	4.1968	1.0966	5.2142	2.1543	6.5984	3.0912	2.5475	3.0559	2.5047	4.3900	4.7262		1.7503	5.3873	5.0950	2.4992	2.5197	3.0717	7.3689	6.9842	6.7597
H15	2.7735	2.1502	4.1968	1.0966	5.2142	2.1543	6.5984	2.5475	3.0912	2.5047	3.0559	4.7262	4.3900	1.7503		5.0950	5.3873	2.4992	3.0717	2.5197	7.3689	6.7597	6.9842
H16	2.7735	4.1968	2.1502	5.2142	1.0966	6.5984	2.1543	2.5475	3.0912	4.3900	4.7262	3.0559	2.5047	5.3873	5.0950		1.7503	7.3689	6.9842	6.7597	2.4992	2.5197	3.0717
H17	2.7735	4.1968	2.1502	5.2142	1.0966	6.5984	2.1543	3.0912	2.5475	4.7262	4.3900	2.5047	3.0559	5.0950	5.3873	1.7503		7.3689	6.7597	6.9842	2.4992	3.0717	2.5197
H18	4.7211	3.4954	6.0220	2.1771	7.2694	1.0928	8.5559	4.8772	4.8772	3.7721	3.7721	6.1880	6.1880	2.4992	2.4992	7.3689	7.3689		1.7652	1.7652	9.4318	8.7149	8.7149
H19	4.2313	2.8097	5.2519	2.1713	6.6407	1.0939	7.7558	4.7565	4.4199	3.1261	2.5854	5.1367	5.4290	2.5197	3.0717	6.9842	6.7597	1.7652		1.7633	8.7149	7.9209	7.7221
H20	4.2313	2.8097	5.2519	2.1713	6.6407	1.0939	7.7558	4.4199	4.7565	2.5854	3.1261	5.4290	5.1367	3.0717	2.5197	6.7597	6.9842	1.7652	1.7633		8.7149	7.7221	7.9209
H21	4.7211	6.0220	3.4954	7.2694	2.1771	8.5559	1.0928	4.8772	4.8772	6.1880	6.1880	3.7721	3.7721	7.3689	7.3689	2.4992	2.4992	9.4318	8.7149	8.7149		1.7652	1.7652
H22	4.2313	5.2519	2.8097	6.6407	2.1713	7.7558	1.0939	4.4199	4.7565	5.1367	5.4290	3.1261	2.5854	6.9842	6.7597	2.5197	3.0717	8.7149	7.9209	7.7221	1.7652		1.7633
H23	4.2313	5.2519	2.8097	6.6407	2.1713	7.7558	1.0939	4.7565	4.4199	5.4290	5.1367	2.5854	3.1261	6.7597	6.9842	3.0717	2.5197	8.7149	7.7221	7.9209	1.7652	1.7633

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.552	C1	C2	H10	109.333
C1	C2	H11	109.333	C1	C3	C5	113.552
C1	C3	H12	109.333	C1	C3	H13	109.333
C2	C1	C3	113.539	C2	C1	H8	109.290
C2	C1	H9	109.290	C2	C4	C6	113.135
C2	C4	H14	109.154	C2	C4	H15	109.154
C3	C1	H8	109.290	C3	C1	H9	109.290
C3	C5	C7	113.135	C3	C5	H16	109.154
C3	C5	H17	109.154	C4	C2	H10	109.250
C4	C2	H11	109.250	C4	C6	H18	111.666
C4	C6	H19	111.132	C4	C6	H20	111.132
C5	C3	H12	109.250	C5	C3	H13	109.250
C5	C7	H21	111.666	C5	C7	H22	111.132
C5	C7	H23	111.132	C6	C4	H14	109.623
C6	C4	H15	109.623	C7	C5	H16	109.623
C7	C5	H17	109.623	H8	C1	H9	105.854
H10	C2	H11	105.836	H12	C3	H13	105.836
H14	C4	H15	105.895	H16	C5	H17	105.895
H18	C6	H19	107.654	H18	C6	H20	107.654
H19	C6	H20	107.405	H21	C7	H22	107.654
H21	C7	H23	107.654	H22	C7	H23	107.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.209
3	C	-0.209
4	C	-0.221
5	C	-0.221
6	C	-0.362
7	C	-0.362
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112
18	H	0.117
19	H	0.118
20	H	0.118
21	H	0.117
22	H	0.118
23	H	0.118

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	0.049	0.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.974	0.000	0.000
y	0.000	-48.518	0.000
z	0.000	0.000	-48.055

Traceless
	x	y	z
x	1.312	0.000	0.000
y	0.000	-1.004	0.000
z	0.000	0.000	-0.308

Polar
3z²-r²	-0.616
x²-y²	1.544
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	10.096	0.000	0.000
y	0.000	14.057	0.000
z	0.000	0.000	10.405

<r²> (average value of r²) Å²

<r²>	473.035
(<r²>)^1/2	21.749

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B1B95/6-31G**

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)