CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-276.012739
Energy at 298.15K	-276.030039
HF Energy	-275.709849
Nuclear repulsion energy	307.144486

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2989	49.80
2	A₁	3074	2918	27.92
3	A₁	3064	2909	127.08
4	A₁	3052	2897	15.20
5	A₁	3046	2891	0.17
6	A₁	1565	1486	5.27
7	A₁	1554	1475	0.47
8	A₁	1540	1462	0.07
9	A₁	1536	1458	0.00
10	A₁	1460	1386	2.35
11	A₁	1439	1366	0.17
12	A₁	1349	1280	0.02
13	A₁	1183	1123	0.76
14	A₁	1093	1037	0.56
15	A₁	1022	970	0.01
16	A₁	938	890	1.16
17	A₁	422	400	0.04
18	A₁	306	290	0.00
19	A₁	100	95	0.00
20	A₂	3146	2986	0.00
21	A₂	3102	2945	0.00
22	A₂	3077	2921	0.00
23	A₂	1550	1472	0.00
24	A₂	1364	1295	0.00
25	A₂	1356	1287	0.00
26	A₂	1276	1211	0.00
27	A₂	1050	997	0.00
28	A₂	867	823	0.00
29	A₂	753	715	0.00
30	A₂	252	239	0.00
31	A₂	147	139	0.00
32	A₂	81	77	0.00
33	B₁	3146	2986	121.96
34	B₁	3112	2954	114.81
35	B₁	3089	2932	0.00
36	B₁	3071	2915	0.11
37	B₁	1550	1472	11.88
38	B₁	1370	1301	0.75
39	B₁	1326	1259	0.16
40	B₁	1241	1178	0.04
41	B₁	962	913	0.68
42	B₁	791	751	1.17
43	B₁	745	707	4.64
44	B₁	254	241	0.00
45	B₁	151	143	0.00
46	B₁	67	64	0.00
47	B₂	3149	2989	32.20
48	B₂	3074	2918	45.30
49	B₂	3061	2906	0.01
50	B₂	3046	2891	0.00
51	B₂	1561	1481	0.77
52	B₂	1546	1467	0.94
53	B₂	1536	1458	0.33
54	B₂	1461	1387	0.73
55	B₂	1447	1373	0.74
56	B₂	1404	1332	2.54
57	B₂	1286	1221	4.24
58	B₂	1114	1058	3.54
59	B₂	1092	1037	0.37
60	B₂	1065	1011	0.05
61	B₂	903	857	1.95
62	B₂	487	462	0.09
63	B₂	247	235	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48630.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 46160.3 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 B2PLYP/6-31G*

A	B	C
0.40267	0.02414	0.02347

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.279	-0.344
C3	0.000	-1.279	-0.344
C4	0.000	2.559	0.495
C5	0.000	-2.559	0.495
C6	0.000	3.831	-0.353
C7	0.000	-3.831	-0.353
H8	-0.878	0.000	1.156
H9	0.878	0.000	1.156
H10	-0.877	1.280	-1.005
H11	0.877	1.280	-1.005
H12	0.877	-1.280	-1.005
H13	-0.877	-1.280	-1.005
H14	0.877	2.558	1.154
H15	-0.877	2.558	1.154
H16	-0.877	-2.558	1.154
H17	0.877	-2.558	1.154
H18	0.000	4.730	0.271
H19	0.883	3.873	-0.999
H20	-0.883	3.873	-0.999
H21	0.000	-4.730	0.271
H22	-0.883	-3.873	-0.999
H23	0.883	-3.873	-0.999

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		1.5304	1.5304	2.5595	2.5595	3.9243	3.9243	1.0983	1.0983	2.1587	2.1587	2.1587	2.1587	2.7835	2.7835	2.7835	2.7835	4.7350	4.2446	4.2446	4.7350	4.2446	4.2446
C2	1.5304		2.5588	1.5304	3.9295	2.5520	5.1108	2.1581	2.1581	1.0983	1.0983	2.7854	2.7854	2.1563	2.1563	4.2122	4.2122	3.5046	2.8173	2.8173	6.0404	5.2688	5.2688
C3	1.5304	2.5588		3.9295	1.5304	5.1108	2.5520	2.1581	2.1581	2.7854	2.7854	1.0983	1.0983	4.2122	4.2122	2.1563	2.1563	6.0404	5.2688	5.2688	3.5046	2.8173	2.8173
C4	2.5595	1.5304	3.9295		5.1190	1.5288	6.4469	2.7854	2.7854	2.1575	2.1575	4.2145	4.2145	1.0972	1.0972	5.2342	5.2342	2.1816	2.1765	2.1765	7.2925	6.6628	6.6628
C5	2.5595	3.9295	1.5304	5.1190		6.4469	1.5288	2.7854	2.7854	4.2145	4.2145	2.1575	2.1575	5.2342	5.2342	1.0972	1.0972	7.2925	6.6628	6.6628	2.1816	2.1765	2.1765
C6	3.9243	2.5520	5.1108	1.5288	6.4469		7.6627	4.2105	4.2105	2.7753	2.7753	5.2271	5.2271	2.1593	2.1593	6.6235	6.6235	1.0940	1.0948	1.0948	8.5837	7.7820	7.7820
C7	3.9243	5.1108	2.5520	6.4469	1.5288	7.6627		4.2105	4.2105	5.2271	5.2271	2.7753	2.7753	6.6235	6.6235	2.1593	2.1593	8.5837	7.7820	7.7820	1.0940	1.0948	1.0948
H8	1.0983	2.1581	2.1581	2.7854	2.7854	4.2105	4.2105		1.7551	2.5115	3.0639	3.0639	2.5115	3.1022	2.5584	2.5584	3.1022	4.8911	4.7694	4.4324	4.8911	4.4324	4.7694
H9	1.0983	2.1581	2.1581	2.7854	2.7854	4.2105	4.2105	1.7551		3.0639	2.5115	2.5115	3.0639	2.5584	3.1022	3.1022	2.5584	4.8911	4.4324	4.7694	4.8911	4.7694	4.4324
H10	2.1587	1.0983	2.7854	2.1575	4.2145	2.7753	5.2271	2.5115	3.0639		1.7550	3.1042	2.5605	3.0614	2.5088	4.4040	4.7406	3.7809	3.1344	2.5931	6.2061	5.1536	5.4461
H11	2.1587	1.0983	2.7854	2.1575	4.2145	2.7753	5.2271	3.0639	2.5115	1.7550		2.5605	3.1042	2.5088	3.0614	4.7406	4.4040	3.7809	2.5931	3.1344	6.2061	5.4461	5.1536
H12	2.1587	2.7854	1.0983	4.2145	2.1575	5.2271	2.7753	3.0639	2.5115	3.1042	2.5605		1.7550	4.4040	4.7406	3.0614	2.5088	6.2061	5.1536	5.4461	3.7809	3.1344	2.5931
H13	2.1587	2.7854	1.0983	4.2145	2.1575	5.2271	2.7753	2.5115	3.0639	2.5605	3.1042	1.7550		4.7406	4.4040	2.5088	3.0614	6.2061	5.4461	5.1536	3.7809	2.5931	3.1344
H14	2.7835	2.1563	4.2122	1.0972	5.2342	2.1593	6.6235	3.1022	2.5584	3.0614	2.5088	4.4040	4.7406		1.7539	5.4090	5.1167	2.5027	2.5229	3.0762	7.3935	7.0072	6.7825
H15	2.7835	2.1563	4.2122	1.0972	5.2342	2.1593	6.6235	2.5584	3.1022	2.5088	3.0614	4.7406	4.4040	1.7539		5.1167	5.4090	2.5027	3.0762	2.5229	7.3935	6.7825	7.0072
H16	2.7835	4.2122	2.1563	5.2342	1.0972	6.6235	2.1593	2.5584	3.1022	4.4040	4.7406	3.0614	2.5088	5.4090	5.1167		1.7539	7.3935	7.0072	6.7825	2.5027	2.5229	3.0762
H17	2.7835	4.2122	2.1563	5.2342	1.0972	6.6235	2.1593	3.1022	2.5584	4.7406	4.4040	2.5088	3.0614	5.1167	5.4090	1.7539		7.3935	6.7825	7.0072	2.5027	3.0762	2.5229
H18	4.7350	3.5046	6.0404	2.1816	7.2925	1.0940	8.5837	4.8911	4.8911	3.7809	3.7809	6.2061	6.2061	2.5027	2.5027	7.3935	7.3935		1.7680	1.7680	9.4593	8.7409	8.7409
H19	4.2446	2.8173	5.2688	2.1765	6.6628	1.0948	7.7820	4.7694	4.4324	3.1344	2.5931	5.1536	5.4461	2.5229	3.0762	7.0072	6.7825	1.7680		1.7666	8.7409	7.9456	7.7467
H20	4.2446	2.8173	5.2688	2.1765	6.6628	1.0948	7.7820	4.4324	4.7694	2.5931	3.1344	5.4461	5.1536	3.0762	2.5229	6.7825	7.0072	1.7680	1.7666		8.7409	7.7467	7.9456
H21	4.7350	6.0404	3.5046	7.2925	2.1816	8.5837	1.0940	4.8911	4.8911	6.2061	6.2061	3.7809	3.7809	7.3935	7.3935	2.5027	2.5027	9.4593	8.7409	8.7409		1.7680	1.7680
H22	4.2446	5.2688	2.8173	6.6628	2.1765	7.7820	1.0948	4.4324	4.7694	5.1536	5.4461	3.1344	2.5931	7.0072	6.7825	2.5229	3.0762	8.7409	7.9456	7.7467	1.7680		1.7666
H23	4.2446	5.2688	2.8173	6.6628	2.1765	7.7820	1.0948	4.7694	4.4324	5.4461	5.1536	2.5931	3.1344	6.7825	7.0072	3.0762	2.5229	8.7409	7.7467	7.9456	1.7680	1.7666

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.484	C1	C2	H10	109.307
C1	C2	H11	109.307	C1	C3	C5	113.484
C1	C3	H12	109.307	C1	C3	H13	109.307
C2	C1	C3	113.444	C2	C1	H8	109.264
C2	C1	H9	109.264	C2	C4	C6	113.062
C2	C4	H14	109.182	C2	C4	H15	109.182
C3	C1	H8	109.264	C3	C1	H9	109.264
C3	C5	C7	113.062	C3	C5	H16	109.182
C3	C5	H17	109.182	C4	C2	H10	109.209
C4	C2	H11	109.209	C4	C6	H18	111.492
C4	C6	H19	111.039	C4	C6	H20	111.039
C5	C3	H12	109.209	C5	C3	H13	109.209
C5	C7	H21	111.492	C5	C7	H22	111.039
C5	C7	H23	111.039	C6	C4	H14	109.531
C6	C4	H15	109.531	C7	C5	H16	109.531
C7	C5	H17	109.531	H8	C1	H9	106.076
H10	C2	H11	106.059	H12	C3	H13	106.059
H14	C4	H15	106.116	H16	C5	H17	106.116
H18	C6	H19	107.760	H18	C6	H20	107.760
H19	C6	H20	107.576	H21	C7	H22	107.760
H21	C7	H23	107.760	H22	C7	H23	107.576

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.270
3	C	-0.270
4	C	-0.272
5	C	-0.272
6	C	-0.459
7	C	-0.459
8	H	0.138
9	H	0.138
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.140
15	H	0.140
16	H	0.140
17	H	0.140
18	H	0.150
19	H	0.148
20	H	0.148
21	H	0.150
22	H	0.148
23	H	0.148

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	9.891	0.000	0.000
y	0.000	13.496	0.000
z	0.000	0.000	10.118

<r²> (average value of r²) Å²

<r²>	476.587
(<r²>)^1/2	21.831

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)