CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-276.079060
Energy at 298.15K	-276.096077
Nuclear repulsion energy	306.555586

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	3011	44.02
2	A₁	2961	2941	44.65
3	A₁	2951	2931	126.04
4	A₁	2939	2919	8.90
5	A₁	2930	2910	0.46
6	A₁	1464	1454	11.03
7	A₁	1451	1441	0.57
8	A₁	1437	1427	0.01
9	A₁	1432	1422	0.00
10	A₁	1359	1350	2.85
11	A₁	1345	1335	0.64
12	A₁	1271	1262	0.05
13	A₁	1125	1117	0.75
14	A₁	1050	1043	0.75
15	A₁	981	974	0.00
16	A₁	893	887	1.45
17	A₁	401	398	0.05
18	A₁	295	293	0.00
19	A₁	93	92	0.00
20	A₂	3025	3004	0.00
21	A₂	2983	2962	0.00
22	A₂	2956	2936	0.00
23	A₂	1447	1437	0.00
24	A₂	1288	1280	0.00
25	A₂	1283	1274	0.00
26	A₂	1200	1192	0.00
27	A₂	996	989	0.00
28	A₂	820	815	0.00
29	A₂	717	712	0.00
30	A₂	233	232	0.00
31	A₂	141	140	0.00
32	A₂	85	84	0.00
33	B₁	3025	3004	109.90
34	B₁	2992	2971	102.33
35	B₁	2970	2949	0.02
36	B₁	2948	2928	0.09
37	B₁	1447	1437	14.42
38	B₁	1295	1286	0.82
39	B₁	1250	1241	0.13
40	B₁	1164	1156	0.06
41	B₁	910	903	0.75
42	B₁	750	745	1.41
43	B₁	712	707	6.58
44	B₁	234	233	0.00
45	B₁	149	148	0.00
46	B₁	65	64	0.01
47	B₂	3032	3011	31.82
48	B₂	2961	2940	47.64
49	B₂	2948	2927	0.20
50	B₂	2932	2911	0.01
51	B₂	1459	1449	1.10
52	B₂	1443	1433	1.33
53	B₂	1432	1422	0.19
54	B₂	1361	1352	1.51
55	B₂	1345	1336	1.13
56	B₂	1318	1309	1.66
57	B₂	1215	1207	1.48
58	B₂	1061	1053	2.74
59	B₂	1046	1039	1.47
60	B₂	1024	1017	0.15
61	B₂	862	856	2.54
62	B₂	467	463	0.07
63	B₂	233	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46314.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 45995.3 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 PBEPBE/cc-pVTZ

A	B	C
0.40138	0.02407	0.02340

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
C2	0.000	1.281	-0.342
C3	0.000	-1.281	-0.342
C4	0.000	2.564	0.494
C5	0.000	-2.564	0.494
C6	0.000	3.836	-0.353
C7	0.000	-3.836	-0.353
H8	-0.881	0.000	1.161
H9	0.881	0.000	1.161
H10	-0.881	1.282	-1.008
H11	0.881	1.282	-1.008
H12	0.881	-1.282	-1.008
H13	-0.881	-1.282	-1.008
H14	0.880	2.562	1.159
H15	-0.880	2.562	1.159
H16	-0.880	-2.562	1.159
H17	0.880	-2.562	1.159
H18	0.000	4.740	0.272
H19	0.887	3.881	-1.003
H20	-0.887	3.881	-1.003
H21	0.000	-4.740	0.272
H22	-0.887	-3.881	-1.003
H23	0.887	-3.881	-1.003

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		1.5303	1.5303	2.5638	2.5638	3.9291	3.9291	1.1041	1.1041	2.1629	2.1629	2.1629	2.1629	2.7890	2.7890	2.7890	2.7890	4.7457	4.2537	4.2537	4.7457	4.2537	4.2537
C2	1.5303		2.5625	1.5307	3.9348	2.5553	5.1177	2.1622	2.1622	1.1042	1.1042	2.7911	2.7911	2.1601	2.1601	4.2185	4.2185	3.5132	2.8254	2.8254	6.0529	5.2796	5.2796
C3	1.5303	2.5625		3.9348	1.5307	5.1177	2.5553	2.1622	2.1622	2.7911	2.7911	1.1042	1.1042	4.2185	4.2185	2.1601	2.1601	6.0529	5.2796	5.2796	3.5132	2.8254	2.8254
C4	2.5638	1.5307	3.9348		5.1275	1.5288	6.4560	2.7917	2.7917	2.1618	2.1618	4.2216	4.2216	1.1030	1.1030	5.2430	5.2430	2.1879	2.1824	2.1824	7.3075	6.6756	6.6756
C5	2.5638	3.9348	1.5307	5.1275		6.4560	1.5288	2.7917	2.7917	4.2216	4.2216	2.1618	2.1618	5.2430	5.2430	1.1030	1.1030	7.3075	6.6756	6.6756	2.1879	2.1824	2.1824
C6	3.9291	2.5553	5.1177	1.5288	6.4560		7.6730	4.2174	4.2174	2.7801	2.7801	5.2349	5.2349	2.1645	2.1645	6.6332	6.6332	1.0991	1.1003	1.1003	8.5997	7.7955	7.7955
C7	3.9291	5.1177	2.5553	6.4560	1.5288	7.6730		4.2174	4.2174	5.2349	5.2349	2.7801	2.7801	6.6332	6.6332	2.1645	2.1645	8.5997	7.7955	7.7955	1.0991	1.1003	1.1003
H8	1.1041	2.1622	2.1622	2.7917	2.7917	4.2174	4.2174		1.7615	2.5195	3.0741	3.0741	2.5195	3.1086	2.5619	2.5619	3.1086	4.9028	4.7822	4.4437	4.9028	4.4437	4.7822
H9	1.1041	2.1622	2.1622	2.7917	2.7917	4.2174	4.2174	1.7615		3.0741	2.5195	2.5195	3.0741	2.5619	3.1086	3.1086	2.5619	4.9028	4.4437	4.7822	4.9028	4.7822	4.4437
H10	2.1629	1.1042	2.7911	2.1618	4.2216	2.7801	5.2349	2.5195	3.0741		1.7612	3.1108	2.5642	3.0712	2.5165	4.4126	4.7509	3.7913	3.1429	2.5990	6.2197	5.1633	5.4573
H11	2.1629	1.1042	2.7911	2.1618	4.2216	2.7801	5.2349	3.0741	2.5195	1.7612		2.5642	3.1108	2.5165	3.0712	4.7509	4.4126	3.7913	2.5990	3.1429	6.2197	5.4573	5.1633
H12	2.1629	2.7911	1.1042	4.2216	2.1618	5.2349	2.7801	3.0741	2.5195	3.1108	2.5642		1.7612	4.4126	4.7509	3.0712	2.5165	6.2197	5.1633	5.4573	3.7913	3.1429	2.5990
H13	2.1629	2.7911	1.1042	4.2216	2.1618	5.2349	2.7801	2.5195	3.0741	2.5642	3.1108	1.7612		4.7509	4.4126	2.5165	3.0712	6.2197	5.4573	5.1633	3.7913	2.5990	3.1429
H14	2.7890	2.1601	4.2185	1.1030	5.2430	2.1645	6.6332	3.1086	2.5619	3.0712	2.5165	4.4126	4.7509		1.7600	5.4176	5.1238	2.5113	2.5327	3.0880	7.4084	7.0219	6.7961
H15	2.7890	2.1601	4.2185	1.1030	5.2430	2.1645	6.6332	2.5619	3.1086	2.5165	3.0712	4.7509	4.4126	1.7600		5.1238	5.4176	2.5113	3.0880	2.5327	7.4084	6.7961	7.0219
H16	2.7890	4.2185	2.1601	5.2430	1.1030	6.6332	2.1645	2.5619	3.1086	4.4126	4.7509	3.0712	2.5165	5.4176	5.1238		1.7600	7.4084	7.0219	6.7961	2.5113	2.5327	3.0880
H17	2.7890	4.2185	2.1601	5.2430	1.1030	6.6332	2.1645	3.1086	2.5619	4.7509	4.4126	2.5165	3.0712	5.1238	5.4176	1.7600		7.4084	6.7961	7.0219	2.5113	3.0880	2.5327
H18	4.7457	3.5132	6.0529	2.1879	7.3075	1.0991	8.5997	4.9028	4.9028	3.7913	3.7913	6.2197	6.2197	2.5113	2.5113	7.4084	7.4084		1.7751	1.7751	9.4808	8.7603	8.7603
H19	4.2537	2.8254	5.2796	2.1824	6.6756	1.1003	7.7955	4.7822	4.4437	3.1429	2.5990	5.1633	5.4573	2.5327	3.0880	7.0219	6.7961	1.7751		1.7733	8.7603	7.9622	7.7622
H20	4.2537	2.8254	5.2796	2.1824	6.6756	1.1003	7.7955	4.4437	4.7822	2.5990	3.1429	5.4573	5.1633	3.0880	2.5327	6.7961	7.0219	1.7751	1.7733		8.7603	7.7622	7.9622
H21	4.7457	6.0529	3.5132	7.3075	2.1879	8.5997	1.0991	4.9028	4.9028	6.2197	6.2197	3.7913	3.7913	7.4084	7.4084	2.5113	2.5113	9.4808	8.7603	8.7603		1.7751	1.7751
H22	4.2537	5.2796	2.8254	6.6756	2.1824	7.7955	1.1003	4.4437	4.7822	5.1633	5.4573	3.1429	2.5990	7.0219	6.7961	2.5327	3.0880	8.7603	7.9622	7.7622	1.7751		1.7733
H23	4.2537	5.2796	2.8254	6.6756	2.1824	7.7955	1.1003	4.7822	4.4437	5.4573	5.1633	2.5990	3.1429	6.7961	7.0219	3.0880	2.5327	8.7603	7.7622	7.9622	1.7751	1.7733

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.765	C1	C2	H10	109.303
C1	C2	H11	109.303	C1	C3	C5	113.765
C1	C3	H12	109.303	C1	C3	H13	109.303
C2	C1	C3	113.704	C2	C1	H8	109.255
C2	C1	H9	109.255	C2	C4	C6	113.271
C2	C4	H14	109.128	C2	C4	H15	109.128
C3	C1	H8	109.255	C3	C1	H9	109.255
C3	C5	C7	113.271	C3	C5	H16	109.128
C3	C5	H17	109.128	C4	C2	H10	109.189
C4	C2	H11	109.189	C4	C6	H18	111.686
C4	C6	H19	111.166	C4	C6	H20	111.166
C5	C3	H12	109.189	C5	C3	H13	109.189
C5	C7	H21	111.686	C5	C7	H22	111.166
C5	C7	H23	111.166	C6	C4	H14	109.598
C6	C4	H15	109.598	C7	C5	H16	109.598
C7	C5	H17	109.598	H8	C1	H9	105.817
H10	C2	H11	105.785	H12	C3	H13	105.785
H14	C4	H15	105.847	H16	C5	H17	105.847
H18	C6	H19	107.620	H18	C6	H20	107.620
H19	C6	H20	107.379	H21	C7	H22	107.620
H21	C7	H23	107.620	H22	C7	H23	107.379

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.133
2	C	-0.128
3	C	-0.128
4	C	-0.144
5	C	-0.144
6	C	-0.295
7	C	-0.295
8	H	0.069
9	H	0.069
10	H	0.070
11	H	0.070
12	H	0.070
13	H	0.070
14	H	0.076
15	H	0.076
16	H	0.076
17	H	0.076
18	H	0.094
19	H	0.089
20	H	0.089
21	H	0.094
22	H	0.089
23	H	0.089

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	-48.035	0.000	0.000
y	0.000	-50.225	0.000
z	0.000	0.000	-49.609

Traceless
	x	y	z
x	1.882	0.000	0.000
y	0.000	-1.403	0.000
z	0.000	0.000	-0.479

Polar
3z²-r²	-0.958
x²-y²	2.190
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	11.508	0.000	0.000
y	0.000	16.913	0.000
z	0.000	0.000	12.289

<r²> (average value of r²) Å²

<r²>	478.500
(<r²>)^1/2	21.875

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)