CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-276.381486
Energy at 298.15K	-276.398756
Nuclear repulsion energy	308.102958

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2981	59.17
2	A₁	3050	2910	50.77
3	A₁	3044	2906	143.28
4	A₁	3033	2894	8.31
5	A₁	3026	2888	0.29
6	A₁	1531	1461	17.55
7	A₁	1521	1452	0.04
8	A₁	1506	1437	0.00
9	A₁	1501	1432	0.00
10	A₁	1429	1364	4.70
11	A₁	1416	1352	0.01
12	A₁	1327	1266	0.00
13	A₁	1173	1120	0.93
14	A₁	1093	1043	0.82
15	A₁	1023	976	0.00
16	A₁	930	888	1.62
17	A₁	418	399	0.03
18	A₁	306	292	0.00
19	A₁	98	94	0.00
20	A₂	3119	2977	0.00
21	A₂	3079	2938	0.00
22	A₂	3053	2913	0.00
23	A₂	1520	1451	0.00
24	A₂	1354	1292	0.00
25	A₂	1344	1283	0.00
26	A₂	1254	1196	0.00
27	A₂	1040	993	0.00
28	A₂	854	815	0.00
29	A₂	739	706	0.00
30	A₂	244	233	0.00
31	A₂	147	141	0.00
32	A₂	83	79	0.00
33	B₁	3119	2977	157.79
34	B₁	3090	2949	108.63
35	B₁	3066	2926	0.13
36	B₁	3046	2907	0.08
37	B₁	1520	1451	19.19
38	B₁	1361	1299	0.95
39	B₁	1310	1250	0.11
40	B₁	1214	1158	0.09
41	B₁	950	906	0.86
42	B₁	777	742	1.55
43	B₁	733	700	6.33
44	B₁	247	236	0.00
45	B₁	150	143	0.00
46	B₁	69	66	0.00
47	B₂	3123	2981	37.54
48	B₂	3049	2910	54.42
49	B₂	3041	2902	0.02
50	B₂	3026	2888	0.08
51	B₂	1528	1458	2.11
52	B₂	1513	1444	1.33
53	B₂	1500	1432	0.13
54	B₂	1430	1365	2.56
55	B₂	1425	1360	2.50
56	B₂	1381	1318	0.77
57	B₂	1267	1209	0.36
58	B₂	1104	1054	4.30
59	B₂	1089	1039	1.54
60	B₂	1066	1018	0.07
61	B₂	898	857	2.76
62	B₂	485	462	0.06
63	B₂	244	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48096.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 45903.3 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 mPW1PW91/6-311G*

A	B	C
0.40512	0.02431	0.02363

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.274	-0.342
C3	0.000	-1.274	-0.342
C4	0.000	2.550	0.492
C5	0.000	-2.550	0.492
C6	0.000	3.817	-0.352
C7	0.000	-3.817	-0.352
H8	-0.875	0.000	1.156
H9	0.875	0.000	1.156
H10	-0.875	1.275	-1.004
H11	0.875	1.275	-1.004
H12	0.875	-1.275	-1.004
H13	-0.875	-1.275	-1.004
H14	0.874	2.550	1.153
H15	-0.874	2.550	1.153
H16	-0.874	-2.550	1.153
H17	0.874	-2.550	1.153
H18	0.000	4.716	0.270
H19	0.881	3.864	-0.998
H20	-0.881	3.864	-0.998
H21	0.000	-4.716	0.270
H22	-0.881	-3.864	-0.998
H23	0.881	-3.864	-0.998

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		1.5237	1.5237	2.5504	2.5504	3.9095	3.9095	1.0973	1.0973	2.1527	2.1527	2.1527	2.1527	2.7753	2.7753	2.7753	2.7753	4.7211	4.2345	4.2345	4.7211	4.2345	4.2345
C2	1.5237		2.5490	1.5240	3.9147	2.5426	5.0916	2.1521	2.1521	1.0973	1.0973	2.7758	2.7758	2.1508	2.1508	4.1983	4.1983	3.4952	2.8130	2.8130	6.0214	5.2547	5.2547
C3	1.5237	2.5490		3.9147	1.5240	5.0916	2.5426	2.1521	2.1521	2.7758	2.7758	1.0973	1.0973	4.1983	4.1983	2.1508	2.1508	6.0214	5.2547	5.2547	3.4952	2.8130	2.8130
C4	2.5504	1.5240	3.9147		5.1008	1.5219	6.4231	2.7768	2.7768	2.1516	2.1516	4.1998	4.1998	1.0963	1.0963	5.2169	5.2169	2.1768	2.1728	2.1728	7.2696	6.6439	6.6439
C5	2.5504	3.9147	1.5240	5.1008		6.4231	1.5219	2.7768	2.7768	4.1998	4.1998	2.1516	2.1516	5.2169	5.2169	1.0963	1.0963	7.2696	6.6439	6.6439	2.1768	2.1728	2.1728
C6	3.9095	2.5426	5.0916	1.5219	6.4231		7.6342	4.1962	4.1962	2.7663	2.7663	5.2079	5.2079	2.1528	2.1528	6.6007	6.6007	1.0925	1.0936	1.0936	8.5555	7.7585	7.7585
C7	3.9095	5.0916	2.5426	6.4231	1.5219	7.6342		4.1962	4.1962	5.2079	5.2079	2.7663	2.7663	6.6007	6.6007	2.1528	2.1528	8.5555	7.7585	7.7585	1.0925	1.0936	1.0936
H8	1.0973	2.1521	2.1521	2.7768	2.7768	4.1962	4.1962		1.7498	2.5082	3.0581	3.0581	2.5082	3.0923	2.5500	2.5500	3.0923	4.8774	4.7594	4.4236	4.8774	4.4236	4.7594
H9	1.0973	2.1521	2.1521	2.7768	2.7768	4.1962	4.1962	1.7498		3.0581	2.5082	2.5082	3.0581	2.5500	3.0923	3.0923	2.5500	4.8774	4.4236	4.7594	4.8774	4.7594	4.4236
H10	2.1527	1.0973	2.7758	2.1516	4.1998	2.7663	5.2079	2.5082	3.0581		1.7495	3.0928	2.5504	3.0559	2.5059	4.3916	4.7271	3.7716	3.1281	2.5889	6.1870	5.1393	5.4309
H11	2.1527	1.0973	2.7758	2.1516	4.1998	2.7663	5.2079	3.0581	2.5082	1.7495		2.5504	3.0928	2.5059	3.0559	4.7271	4.3916	3.7716	2.5889	3.1281	6.1870	5.4309	5.1393
H12	2.1527	2.7758	1.0973	4.1998	2.1516	5.2079	2.7663	3.0581	2.5082	3.0928	2.5504		1.7495	4.3916	4.7271	3.0559	2.5059	6.1870	5.1393	5.4309	3.7716	3.1281	2.5889
H13	2.1527	2.7758	1.0973	4.1998	2.1516	5.2079	2.7663	2.5082	3.0581	2.5504	3.0928	1.7495		4.7271	4.3916	2.5059	3.0559	6.1870	5.4309	5.1393	3.7716	2.5889	3.1281
H14	2.7753	2.1508	4.1983	1.0963	5.2169	2.1528	6.6007	3.0923	2.5500	3.0559	2.5059	4.3916	4.7271		1.7486	5.3914	5.1000	2.4972	2.5207	3.0717	7.3714	6.9892	6.7652
H15	2.7753	2.1508	4.1983	1.0963	5.2169	2.1528	6.6007	2.5500	3.0923	2.5059	3.0559	4.7271	4.3916	1.7486		5.1000	5.3914	2.4972	3.0717	2.5207	7.3714	6.7652	6.9892
H16	2.7753	4.1983	2.1508	5.2169	1.0963	6.6007	2.1528	2.5500	3.0923	4.3916	4.7271	3.0559	2.5059	5.3914	5.1000		1.7486	7.3714	6.9892	6.7652	2.4972	2.5207	3.0717
H17	2.7753	4.1983	2.1508	5.2169	1.0963	6.6007	2.1528	3.0923	2.5500	4.7271	4.3916	2.5059	3.0559	5.1000	5.3914	1.7486		7.3714	6.7652	6.9892	2.4972	3.0717	2.5207
H18	4.7211	3.4952	6.0214	2.1768	7.2696	1.0925	8.5555	4.8774	4.8774	3.7716	3.7716	6.1870	6.1870	2.4972	2.4972	7.3714	7.3714		1.7630	1.7630	9.4316	8.7176	8.7176
H19	4.2345	2.8130	5.2547	2.1728	6.6439	1.0936	7.7585	4.7594	4.4236	3.1281	2.5889	5.1393	5.4309	2.5207	3.0717	6.9892	6.7652	1.7630		1.7620	8.7176	7.9265	7.7281
H20	4.2345	2.8130	5.2547	2.1728	6.6439	1.0936	7.7585	4.4236	4.7594	2.5889	3.1281	5.4309	5.1393	3.0717	2.5207	6.7652	6.9892	1.7630	1.7620		8.7176	7.7281	7.9265
H21	4.7211	6.0214	3.4952	7.2696	2.1768	8.5555	1.0925	4.8774	4.8774	6.1870	6.1870	3.7716	3.7716	7.3714	7.3714	2.4972	2.4972	9.4316	8.7176	8.7176		1.7630	1.7630
H22	4.2345	5.2547	2.8130	6.6439	2.1728	7.7585	1.0936	4.4236	4.7594	5.1393	5.4309	3.1281	2.5889	6.9892	6.7652	2.5207	3.0717	8.7176	7.9265	7.7281	1.7630		1.7620
H23	4.2345	5.2547	2.8130	6.6439	2.1728	7.7585	1.0936	4.7594	4.4236	5.4309	5.1393	2.5889	3.1281	6.7652	6.9892	3.0717	2.5207	8.7176	7.7281	7.9265	1.7630	1.7620

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.613	C1	C2	H10	109.356
C1	C2	H11	109.356	C1	C3	C5	113.613
C1	C3	H12	109.356	C1	C3	H13	109.356
C2	C1	C3	113.535	C2	C1	H8	109.315
C2	C1	H9	109.315	C2	C4	C6	113.183
C2	C4	H14	109.247	C2	C4	H15	109.247
C3	C1	H8	109.315	C3	C1	H9	109.315
C3	C5	C7	113.183	C3	C5	H16	109.247
C3	C5	H17	109.247	C4	C2	H10	109.248
C4	C2	H11	109.248	C4	C6	H18	111.680
C4	C6	H19	111.302	C4	C6	H20	111.302
C5	C3	H12	109.248	C5	C3	H13	109.248
C5	C7	H21	111.680	C5	C7	H22	111.302
C5	C7	H23	111.302	C6	C4	H14	109.555
C6	C4	H15	109.555	C7	C5	H16	109.555
C7	C5	H17	109.555	H8	C1	H9	105.754
H10	C2	H11	105.721	H12	C3	H13	105.721
H14	C4	H15	105.788	H16	C5	H17	105.788
H18	C6	H19	107.498	H18	C6	H20	107.498
H19	C6	H20	107.340	H21	C7	H22	107.498
H21	C7	H23	107.498	H22	C7	H23	107.340

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.427
2	C	-0.425
3	C	-0.425
4	C	-0.434
5	C	-0.434
6	C	-0.653
7	C	-0.653
8	H	0.214
9	H	0.214
10	H	0.213
11	H	0.213
12	H	0.213
13	H	0.213
14	H	0.214
15	H	0.214
16	H	0.214
17	H	0.214
18	H	0.222
19	H	0.218
20	H	0.218
21	H	0.222
22	H	0.218
23	H	0.218

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	0.078	0.078
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.479	0.000	0.000
y	0.000	-49.786	0.000
z	0.000	0.000	-49.115

Traceless
	x	y	z
x	1.972	0.000	0.000
y	0.000	-1.490	0.000
z	0.000	0.000	-0.482

Polar
3z²-r²	-0.965
x²-y²	2.308
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	10.474	0.000	0.000
y	0.000	14.668	0.000
z	0.000	0.000	11.075

<r²> (average value of r²) Å²

<r²>	473.735
(<r²>)^1/2	21.765

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)