CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-276.497550
Energy at 298.15K	-276.514778
HF Energy	-276.497550
Nuclear repulsion energy	307.074342

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2981	54.22
2	A₁	3024	2919	52.40
3	A₁	3017	2912	126.67
4	A₁	3004	2900	5.01
5	A₁	2998	2894	0.36
6	A₁	1521	1468	12.55
7	A₁	1507	1455	1.05
8	A₁	1495	1443	0.07
9	A₁	1491	1440	0.00
10	A₁	1418	1369	3.09
11	A₁	1403	1354	0.53
12	A₁	1327	1281	0.03
13	A₁	1158	1118	0.84
14	A₁	1064	1028	0.61
15	A₁	994	960	0.01
16	A₁	919	888	1.07
17	A₁	418	404	0.02
18	A₁	301	291	0.00
19	A₁	98	95	0.00
20	A₂	3083	2977	0.00
21	A₂	3045	2939	0.00
22	A₂	3019	2915	0.00
23	A₂	1503	1451	0.00
24	A₂	1339	1292	0.00
25	A₂	1331	1285	0.00
26	A₂	1247	1204	0.00
27	A₂	1036	1000	0.00
28	A₂	855	825	0.00
29	A₂	744	718	0.00
30	A₂	240	232	0.00
31	A₂	143	138	0.00
32	A₂	80	77	0.00
33	B₁	3084	2977	144.90
34	B₁	3056	2951	97.88
35	B₁	3031	2927	0.18
36	B₁	3013	2909	0.07
37	B₁	1503	1451	15.20
38	B₁	1345	1298	0.90
39	B₁	1299	1254	0.20
40	B₁	1210	1168	0.03
41	B₁	947	915	0.58
42	B₁	781	754	1.01
43	B₁	737	711	4.61
44	B₁	242	234	0.00
45	B₁	146	141	0.00
46	B₁	66	64	0.00
47	B₂	3088	2981	34.93
48	B₂	3023	2919	48.84
49	B₂	3012	2908	0.03
50	B₂	2997	2894	0.02
51	B₂	1515	1463	0.91
52	B₂	1500	1448	1.61
53	B₂	1491	1439	0.34
54	B₂	1420	1371	1.70
55	B₂	1404	1356	1.08
56	B₂	1375	1328	1.70
57	B₂	1268	1224	1.35
58	B₂	1092	1054	3.58
59	B₂	1064	1027	0.09
60	B₂	1036	1000	0.27
61	B₂	881	851	1.87
62	B₂	483	466	0.08
63	B₂	245	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47631.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 45983.2 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/TZVP

A	B	C
0.40458	0.02407	0.02341

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.281	-0.343
C3	0.000	-1.281	-0.343
C4	0.000	2.563	0.493
C5	0.000	-2.563	0.493
C6	0.000	3.837	-0.352
C7	0.000	-3.837	-0.352
H8	-0.876	0.000	1.154
H9	0.876	0.000	1.154
H10	-0.876	1.282	-1.003
H11	0.876	1.282	-1.003
H12	0.876	-1.282	-1.003
H13	-0.876	-1.282	-1.003
H14	0.875	2.563	1.152
H15	-0.875	2.563	1.152
H16	-0.875	-2.563	1.152
H17	0.875	-2.563	1.152
H18	0.000	4.732	0.273
H19	0.882	3.883	-0.997
H20	-0.882	3.883	-0.997
H21	0.000	-4.732	0.273
H22	-0.882	-3.883	-0.997
H23	0.882	-3.883	-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		1.5302	1.5302	2.5631	2.5631	3.9290	3.9290	1.0965	1.0965	2.1568	2.1568	2.1568	2.1568	2.7867	2.7867	2.7867	2.7867	4.7374	4.2521	4.2521	4.7374	4.2521	4.2521
C2	1.5302		2.5620	1.5305	3.9339	2.5558	5.1178	2.1561	2.1561	1.0966	1.0966	2.7876	2.7876	2.1550	2.1550	4.2160	4.2160	3.5059	2.8243	2.8243	6.0448	5.2796	5.2796
C3	1.5302	2.5620		3.9339	1.5305	5.1178	2.5558	2.1561	2.1561	2.7876	2.7876	1.0966	1.0966	4.2160	4.2160	2.1550	2.1550	6.0448	5.2796	5.2796	3.5059	2.8243	2.8243
C4	2.5631	1.5305	3.9339		5.1261	1.5286	6.4554	2.7880	2.7880	2.1556	2.1556	4.2177	4.2177	1.0956	1.0956	5.2415	5.2415	2.1803	2.1772	2.1772	7.2987	6.6747	6.6747
C5	2.5631	3.9339	1.5305	5.1261		6.4554	1.5286	2.7880	2.7880	4.2177	4.2177	2.1556	2.1556	5.2415	5.2415	1.0956	1.0956	7.2987	6.6747	6.6747	2.1803	2.1772	2.1772
C6	3.9290	2.5558	5.1178	1.5286	6.4554		7.6736	4.2139	4.2139	2.7781	2.7781	5.2337	5.2337	2.1569	2.1569	6.6319	6.6319	1.0924	1.0934	1.0934	8.5919	7.7969	7.7969
C7	3.9290	5.1178	2.5558	6.4554	1.5286	7.6736		4.2139	4.2139	5.2337	5.2337	2.7781	2.7781	6.6319	6.6319	2.1569	2.1569	8.5919	7.7969	7.7969	1.0924	1.0934	1.0934
H8	1.0965	2.1561	2.1561	2.7880	2.7880	4.2139	4.2139		1.7512	2.5095	3.0601	3.0601	2.5095	3.1035	2.5626	2.5626	3.1035	4.8925	4.7744	4.4392	4.8925	4.4392	4.7744
H9	1.0965	2.1561	2.1561	2.7880	2.7880	4.2139	4.2139	1.7512		3.0601	2.5095	2.5095	3.0601	2.5626	3.1035	3.1035	2.5626	4.8925	4.4392	4.7744	4.8925	4.7744	4.4392
H10	2.1568	1.0966	2.7876	2.1556	4.2177	2.7781	5.2337	2.5095	3.0601		1.7511	3.1048	2.5638	3.0579	2.5072	4.4076	4.7425	3.7817	3.1392	2.6013	6.2102	5.1651	5.4558
H11	2.1568	1.0966	2.7876	2.1556	4.2177	2.7781	5.2337	3.0601	2.5095	1.7511		2.5638	3.1048	2.5072	3.0579	4.7425	4.4076	3.7817	2.6013	3.1392	6.2102	5.4558	5.1651
H12	2.1568	2.7876	1.0966	4.2177	2.1556	5.2337	2.7781	3.0601	2.5095	3.1048	2.5638		1.7511	4.4076	4.7425	3.0579	2.5072	6.2102	5.1651	5.4558	3.7817	3.1392	2.6013
H13	2.1568	2.7876	1.0966	4.2177	2.1556	5.2337	2.7781	2.5095	3.0601	2.5638	3.1048	1.7511		4.7425	4.4076	2.5072	3.0579	6.2102	5.4558	5.1651	3.7817	2.6013	3.1392
H14	2.7867	2.1550	4.2160	1.0956	5.2415	2.1569	6.6319	3.1035	2.5626	3.0579	2.5072	4.4076	4.7425		1.7500	5.4158	5.1253	2.4991	2.5226	3.0740	7.3996	7.0181	6.7947
H15	2.7867	2.1550	4.2160	1.0956	5.2415	2.1569	6.6319	2.5626	3.1035	2.5072	3.0579	4.7425	4.4076	1.7500		5.1253	5.4158	2.4991	3.0740	2.5226	7.3996	6.7947	7.0181
H16	2.7867	4.2160	2.1550	5.2415	1.0956	6.6319	2.1569	2.5626	3.1035	4.4076	4.7425	3.0579	2.5072	5.4158	5.1253		1.7500	7.3996	7.0181	6.7947	2.4991	2.5226	3.0740
H17	2.7867	4.2160	2.1550	5.2415	1.0956	6.6319	2.1569	3.1035	2.5626	4.7425	4.4076	2.5072	3.0579	5.1253	5.4158	1.7500		7.3996	6.7947	7.0181	2.4991	3.0740	2.5226
H18	4.7374	3.5059	6.0448	2.1803	7.2987	1.0924	8.5919	4.8925	4.8925	3.7817	3.7817	6.2102	6.2102	2.4991	2.4991	7.3996	7.3996		1.7643	1.7643	9.4646	8.7532	8.7532
H19	4.2521	2.8243	5.2796	2.1772	6.6747	1.0934	7.7969	4.7744	4.4392	3.1392	2.6013	5.1651	5.4558	2.5226	3.0740	7.0181	6.7947	1.7643		1.7634	8.7532	7.9640	7.7663
H20	4.2521	2.8243	5.2796	2.1772	6.6747	1.0934	7.7969	4.4392	4.7744	2.6013	3.1392	5.4558	5.1651	3.0740	2.5226	6.7947	7.0181	1.7643	1.7634		8.7532	7.7663	7.9640
H21	4.7374	6.0448	3.5059	7.2987	2.1803	8.5919	1.0924	4.8925	4.8925	6.2102	6.2102	3.7817	3.7817	7.3996	7.3996	2.4991	2.4991	9.4646	8.7532	8.7532		1.7643	1.7643
H22	4.2521	5.2796	2.8243	6.6747	2.1772	7.7969	1.0934	4.4392	4.7744	5.1651	5.4558	3.1392	2.6013	7.0181	6.7947	2.5226	3.0740	8.7532	7.9640	7.7663	1.7643		1.7634
H23	4.2521	5.2796	2.8243	6.6747	2.1772	7.7969	1.0934	4.7744	4.4392	5.4558	5.1651	2.6013	3.1392	6.7947	7.0181	3.0740	2.5226	8.7532	7.7663	7.9640	1.7643	1.7634

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.733	C1	C2	H10	109.273
C1	C2	H11	109.273	C1	C3	C5	113.733
C1	C3	H12	109.273	C1	C3	H13	109.273
C2	C1	C3	113.674	C2	C1	H8	109.225
C2	C1	H9	109.225	C2	C4	C6	113.332
C2	C4	H14	109.168	C2	C4	H15	109.168
C3	C1	H8	109.225	C3	C1	H9	109.225
C3	C5	C7	113.332	C3	C5	H16	109.168
C3	C5	H17	109.168	C4	C2	H10	109.155
C4	C2	H11	109.155	C4	C6	H18	111.497
C4	C6	H19	111.189	C4	C6	H20	111.189
C5	C3	H12	109.155	C5	C3	H13	109.155
C5	C7	H21	111.497	C5	C7	H22	111.189
C5	C7	H23	111.189	C6	C4	H14	109.454
C6	C4	H15	109.454	C7	C5	H16	109.454
C7	C5	H17	109.454	H8	C1	H9	105.983
H10	C2	H11	105.961	H12	C3	H13	105.961
H14	C4	H15	106.002	H16	C5	H17	106.002
H18	C6	H19	107.639	H18	C6	H20	107.639
H19	C6	H20	107.493	H21	C7	H22	107.639
H21	C7	H23	107.639	H22	C7	H23	107.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.207
3	C	-0.207
4	C	-0.178
5	C	-0.178
6	C	-0.346
7	C	-0.346
8	H	0.097
9	H	0.097
10	H	0.096
11	H	0.096
12	H	0.096
13	H	0.096
14	H	0.101
15	H	0.101
16	H	0.101
17	H	0.101
18	H	0.121
19	H	0.107
20	H	0.107
21	H	0.121
22	H	0.107
23	H	0.107

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	0.085	0.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.177	0.000	0.000
y	0.000	-50.401	0.000
z	0.000	0.000	-49.832

Traceless
	x	y	z
x	1.940	0.000	0.000
y	0.000	-1.396	0.000
z	0.000	0.000	-0.544

Polar
3z²-r²	-1.088
x²-y²	2.224
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	11.241	0.000	0.000
y	0.000	15.705	0.000
z	0.000	0.000	11.787

<r²> (average value of r²) Å²

<r²>	478.198
(<r²>)^1/2	21.868

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/TZVP

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)