CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-275.489946
Energy at 298.15K	-275.507140
HF Energy	-274.430156
Nuclear repulsion energy	306.484822

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3019	38.67
2	A₁	3054	2929	29.18
3	A₁	3051	2926	106.61
4	A₁	3037	2912	32.30
5	A₁	3028	2904	0.90
6	A₁	1498	1437	9.76
7	A₁	1488	1427	0.00
8	A₁	1475	1415	0.09
9	A₁	1468	1407	0.00
10	A₁	1395	1337	3.08
11	A₁	1383	1327	0.01
12	A₁	1296	1243	0.05
13	A₁	1163	1115	0.49
14	A₁	1096	1051	0.75
15	A₁	1022	981	0.02
16	A₁	919	881	0.86
17	A₁	414	397	0.01
18	A₁	304	292	0.00
19	A₁	97	93	0.00
20	A₂	3143	3014	0.00
21	A₂	3102	2975	0.00
22	A₂	3076	2950	0.00
23	A₂	1490	1429	0.00
24	A₂	1319	1265	0.00
25	A₂	1313	1259	0.00
26	A₂	1230	1180	0.00
27	A₂	1014	972	0.00
28	A₂	838	804	0.00
29	A₂	731	701	0.00
30	A₂	249	239	0.00
31	A₂	138	133	0.00
32	A₂	71	68	0.00
33	B₁	3143	3014	96.30
34	B₁	3108	2981	100.15
35	B₁	3090	2964	1.98
36	B₁	3068	2942	0.35
37	B₁	1491	1429	13.14
38	B₁	1325	1271	0.92
39	B₁	1281	1229	0.23
40	B₁	1196	1147	0.01
41	B₁	929	891	0.37
42	B₁	766	734	0.80
43	B₁	726	696	3.18
44	B₁	252	241	0.00
45	B₁	142	137	0.00
46	B₁	62	60	0.01
47	B₂	3148	3019	31.42
48	B₂	3054	2928	47.40
49	B₂	3049	2924	0.01
50	B₂	3030	2905	0.02
51	B₂	1495	1434	1.20
52	B₂	1481	1420	0.67
53	B₂	1469	1408	0.08
54	B₂	1395	1338	0.34
55	B₂	1392	1335	1.66
56	B₂	1349	1294	1.57
57	B₂	1236	1185	2.18
58	B₂	1100	1055	0.39
59	B₂	1081	1036	1.51
60	B₂	1068	1024	0.03
61	B₂	892	855	2.11
62	B₂	480	461	0.10
63	B₂	241	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47793.0 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 45833.5 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 MP2/aug-cc-pVDZ

A	B	C
0.39726	0.02415	0.02347

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
C2	0.000	1.279	-0.345
C3	0.000	-1.279	-0.345
C4	0.000	2.558	0.499
C5	0.000	-2.558	0.499
C6	0.000	3.830	-0.357
C7	0.000	-3.830	-0.357
H8	-0.886	0.000	1.161
H9	0.886	0.000	1.161
H10	-0.886	1.280	-1.008
H11	0.886	1.280	-1.008
H12	0.886	-1.280	-1.008
H13	-0.886	-1.280	-1.008
H14	0.885	2.555	1.161
H15	-0.885	2.555	1.161
H16	-0.885	-2.555	1.161
H17	0.885	-2.555	1.161
H18	0.000	4.739	0.267
H19	0.891	3.866	-1.006
H20	-0.891	3.866	-1.006
H21	0.000	-4.739	0.267
H22	-0.891	-3.866	-1.006
H23	0.891	-3.866	-1.006

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		1.5324	1.5324	2.5585	2.5585	3.9246	3.9246	1.1061	1.1061	2.1661	2.1661	2.1661	2.1661	2.7838	2.7838	2.7838	2.7838	4.7442	4.2425	4.2425	4.7442	4.2425	4.2425
C2	1.5324		2.5585	1.5329	3.9296	2.5511	5.1096	2.1656	2.1656	1.1062	1.1062	2.7879	2.7879	2.1630	2.1630	4.2134	4.2134	3.5130	2.8140	2.8140	6.0488	5.2631	5.2631
C3	1.5324	2.5585		3.9296	1.5329	5.1096	2.5511	2.1656	2.1656	2.7879	2.7879	1.1062	1.1062	4.2134	4.2134	2.1630	2.1630	6.0488	5.2631	5.2631	3.5130	2.8140	2.8140
C4	2.5585	1.5329	3.9296		5.1169	1.5330	6.4458	2.7871	2.7871	2.1661	2.1661	4.2176	4.2176	1.1047	1.1047	5.2314	5.2314	2.1924	2.1832	2.1832	7.3007	6.6579	6.6579
C5	2.5585	3.9296	1.5329	5.1169		6.4458	1.5330	2.7871	2.7871	4.2176	4.2176	2.1661	2.1661	5.2314	5.2314	1.1047	1.1047	7.3007	6.6579	6.6579	2.1924	2.1832	2.1832
C6	3.9246	2.5511	5.1096	1.5330	6.4458		7.6606	4.2141	4.2141	2.7775	2.7775	5.2270	5.2270	2.1706	2.1706	6.6224	6.6224	1.1015	1.1025	1.1025	8.5915	7.7745	7.7745
C7	3.9246	5.1096	2.5511	6.4458	1.5330	7.6606		4.2141	4.2141	5.2270	5.2270	2.7775	2.7775	6.6224	6.6224	2.1706	2.1706	8.5915	7.7745	7.7745	1.1015	1.1025	1.1025
H8	1.1061	2.1656	2.1656	2.7871	2.7871	4.2141	4.2141		1.7714	2.5185	3.0791	3.0791	2.5185	3.1085	2.5550	2.5550	3.1085	4.9028	4.7742	4.4315	4.9028	4.4315	4.7742
H9	1.1061	2.1656	2.1656	2.7871	2.7871	4.2141	4.2141	1.7714		3.0791	2.5185	2.5185	3.0791	2.5550	3.1085	3.1085	2.5550	4.9028	4.4315	4.7742	4.9028	4.7742	4.4315
H10	2.1661	1.1062	2.7879	2.1661	4.2176	2.7775	5.2270	2.5185	3.0791		1.7712	3.1126	2.5595	3.0765	2.5160	4.4056	4.7480	3.7912	3.1372	2.5860	6.2152	5.1455	5.4434
H11	2.1661	1.1062	2.7879	2.1661	4.2176	2.7775	5.2270	3.0791	2.5185	1.7712		2.5595	3.1126	2.5160	3.0765	4.7480	4.4056	3.7912	2.5860	3.1372	6.2152	5.4434	5.1455
H12	2.1661	2.7879	1.1062	4.2176	2.1661	5.2270	2.7775	3.0791	2.5185	3.1126	2.5595		1.7712	4.4056	4.7480	3.0765	2.5160	6.2152	5.1455	5.4434	3.7912	3.1372	2.5860
H13	2.1661	2.7879	1.1062	4.2176	2.1661	5.2270	2.7775	2.5185	3.0791	2.5595	3.1126	1.7712		4.7480	4.4056	2.5160	3.0765	6.2152	5.4434	5.1455	3.7912	2.5860	3.1372
H14	2.7838	2.1630	4.2134	1.1047	5.2314	2.1706	6.6224	3.1085	2.5550	3.0765	2.5160	4.4056	4.7480		1.7697	5.4077	5.1100	2.5199	2.5320	3.0924	7.4011	7.0050	6.7763
H15	2.7838	2.1630	4.2134	1.1047	5.2314	2.1706	6.6224	2.5550	3.1085	2.5160	3.0765	4.7480	4.4056	1.7697		5.1100	5.4077	2.5199	3.0924	2.5320	7.4011	6.7763	7.0050
H16	2.7838	4.2134	2.1630	5.2314	1.1047	6.6224	2.1706	2.5550	3.1085	4.4056	4.7480	3.0765	2.5160	5.4077	5.1100		1.7697	7.4011	7.0050	6.7763	2.5199	2.5320	3.0924
H17	2.7838	4.2134	2.1630	5.2314	1.1047	6.6224	2.1706	3.1085	2.5550	4.7480	4.4056	2.5160	3.0765	5.1100	5.4077	1.7697		7.4011	6.7763	7.0050	2.5199	3.0924	2.5320
H18	4.7442	3.5130	6.0488	2.1924	7.3007	1.1015	8.5915	4.9028	4.9028	3.7912	3.7912	6.2152	6.2152	2.5199	2.5199	7.4011	7.4011		1.7815	1.7815	9.4770	8.7433	8.7433
H19	4.2425	2.8140	5.2631	2.1832	6.6579	1.1025	7.7745	4.7742	4.4315	3.1372	2.5860	5.1455	5.4434	2.5320	3.0924	7.0050	6.7763	1.7815		1.7810	8.7433	7.9340	7.7315
H20	4.2425	2.8140	5.2631	2.1832	6.6579	1.1025	7.7745	4.4315	4.7742	2.5860	3.1372	5.4434	5.1455	3.0924	2.5320	6.7763	7.0050	1.7815	1.7810		8.7433	7.7315	7.9340
H21	4.7442	6.0488	3.5130	7.3007	2.1924	8.5915	1.1015	4.9028	4.9028	6.2152	6.2152	3.7912	3.7912	7.4011	7.4011	2.5199	2.5199	9.4770	8.7433	8.7433		1.7815	1.7815
H22	4.2425	5.2631	2.8140	6.6579	2.1832	7.7745	1.1025	4.4315	4.7742	5.1455	5.4434	3.1372	2.5860	7.0050	6.7763	2.5320	3.0924	8.7433	7.9340	7.7315	1.7815		1.7810
H23	4.2425	5.2631	2.8140	6.6579	2.1832	7.7745	1.1025	4.7742	4.4315	5.4434	5.1455	2.5860	3.1372	6.7763	7.0050	3.0924	2.5320	8.7433	7.7315	7.9340	1.7815	1.7810

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.160	C1	C2	H10	109.286
C1	C2	H11	109.286	C1	C3	C5	113.160
C1	C3	H12	109.286	C1	C3	H13	109.286
C2	C1	C3	113.188	C2	C1	H8	109.256
C2	C1	H9	109.256	C2	C4	C6	112.629
C2	C4	H14	109.101	C2	C4	H15	109.101
C3	C1	H8	109.256	C3	C1	H9	109.256
C3	C5	C7	112.629	C3	C5	H16	109.101
C3	C5	H17	109.101	C4	C2	H10	109.257
C4	C2	H11	109.257	C4	C6	H18	111.600
C4	C6	H19	110.812	C4	C6	H20	110.812
C5	C3	H12	109.257	C5	C3	H13	109.257
C5	C7	H21	111.600	C5	C7	H22	110.812
C5	C7	H23	110.812	C6	C4	H14	109.685
C6	C4	H15	109.685	C7	C5	H16	109.685
C7	C5	H17	109.685	H8	C1	H9	106.404
H10	C2	H11	106.369	H12	C3	H13	106.369
H14	C4	H15	106.446	H16	C5	H17	106.446
H18	C6	H19	107.856	H18	C6	H20	107.856
H19	C6	H20	107.748	H21	C7	H22	107.856
H21	C7	H23	107.856	H22	C7	H23	107.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.243
2	C	0.279
3	C	0.279
4	C	0.533
5	C	0.533
6	C	0.548
7	C	0.548
8	H	-0.254
9	H	-0.254
10	H	-0.252
11	H	-0.252
12	H	-0.252
13	H	-0.252
14	H	-0.215
15	H	-0.215
16	H	-0.215
17	H	-0.215
18	H	-0.089
19	H	-0.103
20	H	-0.103
21	H	-0.089
22	H	-0.103
23	H	-0.103

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<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: MP2/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H16 (heptane)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)