CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-276.411774
Energy at 298.15K	-276.429038
HF Energy	-276.411774
Nuclear repulsion energy	308.422378

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	2981	47.13
2	A₁	3042	2908	64.74
3	A₁	3040	2907	99.62
4	A₁	3029	2896	21.39
5	A₁	3022	2889	0.57
6	A₁	1511	1444	13.60
7	A₁	1499	1433	0.81
8	A₁	1489	1424	0.18
9	A₁	1486	1420	0.03
10	A₁	1426	1363	2.62
11	A₁	1418	1355	1.41
12	A₁	1336	1277	0.00
13	A₁	1172	1120	0.83
14	A₁	1088	1040	0.67
15	A₁	1016	971	0.00
16	A₁	929	888	1.39
17	A₁	429	410	0.04
18	A₁	308	294	0.00
19	A₁	109	104	0.00
20	A₂	3112	2975	0.00
21	A₂	3077	2941	0.00
22	A₂	3051	2917	0.00
23	A₂	1508	1441	0.00
24	A₂	1350	1290	0.00
25	A₂	1341	1282	0.00
26	A₂	1252	1197	0.00
27	A₂	1047	1001	0.00
28	A₂	858	820	0.00
29	A₂	734	701	0.00
30	A₂	237	227	0.00
31	A₂	156	150	0.00
32	A₂	28	27	0.00
33	B₁	3112	2975	130.23
34	B₁	3085	2950	97.10
35	B₁	3065	2930	0.11
36	B₁	3044	2910	0.20
37	B₁	1508	1441	15.21
38	B₁	1356	1297	0.81
39	B₁	1307	1249	0.12
40	B₁	1211	1158	0.07
41	B₁	955	913	0.69
42	B₁	777	742	1.25
43	B₁	724	693	5.48
44	B₁	243	232	0.01
45	B₁	138	132	0.00
46	B₁	85	81	0.01
47	B₂	3118	2981	32.10
48	B₂	3041	2907	46.72
49	B₂	3038	2905	0.00
50	B₂	3023	2890	0.00
51	B₂	1506	1440	0.96
52	B₂	1492	1426	1.64
53	B₂	1485	1420	0.23
54	B₂	1432	1369	0.02
55	B₂	1422	1360	4.02
56	B₂	1386	1325	0.53
57	B₂	1276	1220	0.65
58	B₂	1104	1056	3.28
59	B₂	1087	1039	0.67
60	B₂	1059	1012	0.14
61	B₂	893	854	2.19
62	B₂	493	472	0.07
63	B₂	254	243	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47966.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 45856.4 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 wB97X-D/cc-pVTZ

A	B	C
0.40427	0.02438	0.02369

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.281	-0.338
C3	0.000	-1.281	-0.338
C4	0.000	2.562	0.490
C5	0.000	-2.562	0.490
C6	0.000	3.832	-0.352
C7	0.000	-3.832	-0.352
H8	-0.877	0.000	1.149
H9	0.877	0.000	1.149
H10	-0.877	1.281	-0.996
H11	0.877	1.281	-0.996
H12	0.877	-1.281	-0.996
H13	-0.877	-1.281	-0.996
H14	0.876	2.559	1.147
H15	-0.876	2.559	1.147
H16	-0.876	-2.559	1.147
H17	0.876	-2.559	1.147
H18	0.000	4.732	0.266
H19	0.881	3.874	-0.997
H20	-0.881	3.874	-0.997
H21	0.000	-4.732	0.266
H22	-0.881	-3.874	-0.997
H23	0.881	-3.874	-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		1.5260	1.5260	2.5620	2.5620	3.9236	3.9236	1.0958	1.0958	2.1502	2.1502	2.1502	2.1502	2.7834	2.7834	2.7834	2.7834	4.7378	4.2426	4.2426	4.7378	4.2426	4.2426
C2	1.5260		2.5612	1.5256	3.9308	2.5512	5.1124	2.1496	2.1496	1.0961	1.0961	2.7865	2.7865	2.1468	2.1468	4.2094	4.2094	3.5042	2.8170	2.8170	6.0432	5.2705	5.2705
C3	1.5260	2.5612		3.9308	1.5256	5.1124	2.5512	2.1496	2.1496	2.7865	2.7865	1.0961	1.0961	4.2094	4.2094	2.1468	2.1468	6.0432	5.2705	5.2705	3.5042	2.8170	2.8170
C4	2.5620	1.5256	3.9308		5.1241	1.5235	6.4490	2.7870	2.7870	2.1485	2.1485	4.2127	4.2127	1.0952	1.0952	5.2372	5.2372	2.1819	2.1697	2.1697	7.2978	6.6639	6.6639
C5	2.5620	3.9308	1.5256	5.1241		6.4490	1.5235	2.7870	2.7870	4.2127	4.2127	2.1485	2.1485	5.2372	5.2372	1.0952	1.0952	7.2978	6.6639	6.6639	2.1819	2.1697	2.1697
C6	3.9236	2.5512	5.1124	1.5235	6.4490		7.6635	4.2077	4.2077	2.7728	2.7728	5.2274	5.2274	2.1527	2.1527	6.6229	6.6229	1.0921	1.0926	1.0926	8.5864	7.7826	7.7826
C7	3.9236	5.1124	2.5512	6.4490	1.5235	7.6635		4.2077	4.2077	5.2274	5.2274	2.7728	2.7728	6.6229	6.6229	2.1527	2.1527	8.5864	7.7826	7.7826	1.0921	1.0926	1.0926
H8	1.0958	2.1496	2.1496	2.7870	2.7870	4.2077	4.2077		1.7536	2.4985	3.0525	3.0525	2.4985	3.1020	2.5594	2.5594	3.1020	4.8933	4.7647	4.4287	4.8933	4.4287	4.7647
H9	1.0958	2.1496	2.1496	2.7870	2.7870	4.2077	4.2077	1.7536		3.0525	2.4985	2.4985	3.0525	2.5594	3.1020	3.1020	2.5594	4.8933	4.4287	4.7647	4.8933	4.7647	4.4287
H10	2.1502	1.0961	2.7865	2.1485	4.2127	2.7728	5.2274	2.4985	3.0525		1.7538	3.1052	2.5625	3.0494	2.4953	4.3981	4.7345	3.7776	3.1323	2.5926	6.2067	5.1551	5.4466
H11	2.1502	1.0961	2.7865	2.1485	4.2127	2.7728	5.2274	3.0525	2.4985	1.7538		2.5625	3.1052	2.4953	3.0494	4.7345	4.3981	3.7776	2.5926	3.1323	6.2067	5.4466	5.1551
H12	2.1502	2.7865	1.0961	4.2127	2.1485	5.2274	2.7728	3.0525	2.4985	3.1052	2.5625		1.7538	4.3981	4.7345	3.0494	2.4953	6.2067	5.1551	5.4466	3.7776	3.1323	2.5926
H13	2.1502	2.7865	1.0961	4.2127	2.1485	5.2274	2.7728	2.4985	3.0525	2.5625	3.1052	1.7538		4.7345	4.3981	2.4953	3.0494	6.2067	5.4466	5.1551	3.7776	2.5926	3.1323
H14	2.7834	2.1468	4.2094	1.0952	5.2372	2.1527	6.6229	3.1020	2.5594	3.0494	2.4953	4.3981	4.7345		1.7517	5.4102	5.1188	2.5033	2.5152	3.0680	7.3969	7.0051	6.7812
H15	2.7834	2.1468	4.2094	1.0952	5.2372	2.1527	6.6229	2.5594	3.1020	2.4953	3.0494	4.7345	4.3981	1.7517		5.1188	5.4102	2.5033	3.0680	2.5152	7.3969	6.7812	7.0051
H16	2.7834	4.2094	2.1468	5.2372	1.0952	6.6229	2.1527	2.5594	3.1020	4.3981	4.7345	3.0494	2.4953	5.4102	5.1188		1.7517	7.3969	7.0051	6.7812	2.5033	2.5152	3.0680
H17	2.7834	4.2094	2.1468	5.2372	1.0952	6.6229	2.1527	3.1020	2.5594	4.7345	4.3981	2.4953	3.0494	5.1188	5.4102	1.7517		7.3969	6.7812	7.0051	2.5033	3.0680	2.5152
H18	4.7378	3.5042	6.0432	2.1819	7.2978	1.0921	8.5864	4.8933	4.8933	3.7776	3.7776	6.2067	6.2067	2.5033	2.5033	7.3969	7.3969		1.7628	1.7628	9.4647	8.7428	8.7428
H19	4.2426	2.8170	5.2705	2.1697	6.6639	1.0926	7.7826	4.7647	4.4287	3.1323	2.5926	5.1551	5.4466	2.5152	3.0680	7.0051	6.7812	1.7628		1.7619	8.7428	7.9455	7.7477
H20	4.2426	2.8170	5.2705	2.1697	6.6639	1.0926	7.7826	4.4287	4.7647	2.5926	3.1323	5.4466	5.1551	3.0680	2.5152	6.7812	7.0051	1.7628	1.7619		8.7428	7.7477	7.9455
H21	4.7378	6.0432	3.5042	7.2978	2.1819	8.5864	1.0921	4.8933	4.8933	6.2067	6.2067	3.7776	3.7776	7.3969	7.3969	2.5033	2.5033	9.4647	8.7428	8.7428		1.7628	1.7628
H22	4.2426	5.2705	2.8170	6.6639	2.1697	7.7826	1.0926	4.4287	4.7647	5.1551	5.4466	3.1323	2.5926	7.0051	6.7812	2.5152	3.0680	8.7428	7.9455	7.7477	1.7628		1.7619
H23	4.2426	5.2705	2.8170	6.6639	2.1697	7.7826	1.0926	4.7647	4.4287	5.4466	5.1551	2.5926	3.1323	6.7812	7.0051	3.0680	2.5152	8.7428	7.7477	7.9455	1.7628	1.7619

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.190	C1	C2	H10	109.076
C1	C2	H11	109.076	C1	C3	C5	114.190
C1	C3	H12	109.076	C1	C3	H13	109.076
C2	C1	C3	114.108	C2	C1	H8	109.040
C2	C1	H9	109.040	C2	C4	C6	113.591
C2	C4	H14	108.892	C2	C4	H15	108.892
C3	C1	H8	109.040	C3	C1	H9	109.040
C3	C5	C7	113.591	C3	C5	H16	108.892
C3	C5	H17	108.892	C4	C2	H10	108.971
C4	C2	H11	108.971	C4	C6	H18	112.009
C4	C6	H19	110.995	C4	C6	H20	110.995
C5	C3	H12	108.971	C5	C3	H13	108.971
C5	C7	H21	112.009	C5	C7	H22	110.995
C5	C7	H23	110.995	C6	C4	H14	109.498
C6	C4	H15	109.498	C7	C5	H16	109.498
C7	C5	H17	109.498	H8	C1	H9	106.280
H10	C2	H11	106.258	H12	C3	H13	106.258
H14	C4	H15	106.204	H16	C5	H17	106.204
H18	C6	H19	107.584	H18	C6	H20	107.584
H19	C6	H20	107.469	H21	C7	H22	107.584
H21	C7	H23	107.584	H22	C7	H23	107.469

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.170
2	C	-0.168
3	C	-0.168
4	C	-0.160
5	C	-0.160
6	C	-0.281
7	C	-0.281
8	H	0.087
9	H	0.087
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086
18	H	0.093
19	H	0.084
20	H	0.084
21	H	0.093
22	H	0.084
23	H	0.084

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	0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.346	0.000	0.000
y	0.000	-49.547	0.000
z	0.000	0.000	-48.987

Traceless
	x	y	z
x	1.921	0.000	0.000
y	0.000	-1.381	0.000
z	0.000	0.000	-0.540

Polar
3z²-r²	-1.081
x²-y²	2.201
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	11.076	0.000	0.000
y	0.000	15.664	0.000
z	0.000	0.000	11.774

<r²> (average value of r²) Å²

<r²>	472.376
(<r²>)^1/2	21.734

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)