CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	Anti	¹A_g
1	2	no	Gauche	¹A

Conformer 1 (Anti)

Jump to S1C2

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-158.492019
Energy at 298.15K	-158.502636
HF Energy	-158.492019
Nuclear repulsion energy	130.286740

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 B3LYP/6-311G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	120	0.01
A_u	218	211	0.00
B_g	256	247	0.00
B_u	259	250	0.02
A_g	426	411	0.00
A_u	739	714	3.60
B_g	819	791	0.00
A_g	842	814	0.00
A_u	973	940	1.02
B_u	985	951	6.38
B_u	1021	986	0.37
A_g	1066	1030	0.00
A_g	1173	1134	0.00
B_g	1216	1175	0.00
A_u	1303	1259	0.15
B_u	1334	1289	1.98
B_g	1349	1303	0.00
A_g	1405	1358	0.00
A_g	1426	1378	0.00
B_u	1428	1380	7.15
A_g	1503	1452	0.00
B_u	1509	1458	2.22
B_g	1517	1466	0.00
A_u	1519	1468	17.35
A_g	1523	1472	0.00
B_u	1530	1478	10.92
A_g	3006	2904	0.00
B_u	3014	2912	48.34
B_g	3022	2920	0.00
B_u	3024	2922	98.25
A_g	3024	2922	0.00
A_u	3045	2942	22.11
B_g	3080	2977	0.00
A_u	3086	2982	151.84
A_g	3086	2982	0.00
B_u	3087	2983	103.24

Unscaled Zero Point Vibrational Energy (zpe) 28967.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 27990.9 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 B3LYP/6-311G*

A	B	C
0.78394	0.12016	0.11287

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.640	0.000
C2	0.421	-0.640	0.000
C3	0.421	1.919	0.000
C4	-0.421	-1.919	0.000
H5	-1.082	0.637	0.875
H6	-1.082	0.637	-0.875
H7	1.082	-0.637	0.875
H8	1.082	-0.637	-0.875
H9	-0.208	2.814	0.000
H10	1.067	1.970	0.882
H11	1.067	1.970	-0.882
H12	0.208	-2.814	0.000
H13	-1.067	-1.970	0.882
H14	-1.067	-1.970	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5325	1.5304	2.5594	1.0973	1.0973	2.1583	2.1583	2.1840	2.1814	2.1814	3.5112	2.8304	2.8304
C2	1.5325		2.5594	1.5304	2.1583	2.1583	1.0973	1.0973	3.5112	2.8304	2.8304	2.1840	2.1814	2.1814
C3	1.5304	2.5594		3.9289	2.1604	2.1604	2.7818	2.7818	1.0937	1.0947	1.0947	4.7377	4.2561	4.2561
C4	2.5594	1.5304	3.9289		2.7818	2.7818	2.1604	2.1604	4.7377	4.2561	4.2561	1.0937	1.0947	1.0947
H5	1.0973	2.1583	2.1604	2.7818		1.7507	2.5121	3.0620	2.5038	2.5288	3.0795	3.7872	2.6076	3.1445
H6	1.0973	2.1583	2.1604	2.7818	1.7507		3.0620	2.5121	2.5038	3.0795	2.5288	3.7872	3.1445	2.6076
H7	2.1583	1.0973	2.7818	2.1604	2.5121	3.0620		1.7507	3.7872	2.6076	3.1445	2.5038	2.5288	3.0795
H8	2.1583	1.0973	2.7818	2.1604	3.0620	2.5121	1.7507		3.7872	3.1445	2.6076	2.5038	3.0795	2.5288
H9	2.1840	3.5112	1.0937	4.7377	2.5038	2.5038	3.7872	3.7872		1.7648	1.7648	5.6434	4.9401	4.9401
H10	2.1814	2.8304	1.0947	4.2561	2.5288	3.0795	2.6076	3.1445	1.7648		1.7643	4.9401	4.4808	4.8156
H11	2.1814	2.8304	1.0947	4.2561	3.0795	2.5288	3.1445	2.6076	1.7648	1.7643		4.9401	4.8156	4.4808
H12	3.5112	2.1840	4.7377	1.0937	3.7872	3.7872	2.5038	2.5038	5.6434	4.9401	4.9401		1.7648	1.7648
H13	2.8304	2.1814	4.2561	1.0947	2.6076	3.1445	2.5288	3.0795	4.9401	4.4808	4.8156	1.7648		1.7643
H14	2.8304	2.1814	4.2561	1.0947	3.1445	2.6076	3.0795	2.5288	4.9401	4.8156	4.4808	1.7648	1.7643

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.358	C1	C2	H7	109.188
C1	C2	H8	109.188	C1	C3	H9	111.588
C1	C3	H11	111.321	C1	C3	H12	30.771
C2	C1	C3	113.358	C2	C1	H5	109.188
C2	C1	H6	109.188	C2	C4	H10	17.176
C2	C4	H13	111.321	C2	C4	H14	111.321
C3	C1	H5	109.502	C3	C1	H6	109.502
C4	C2	H7	109.502	C4	C2	H8	109.502
H5	C1	H6	105.826	H7	C2	H8	105.826
H9	C3	H11	107.504	H9	C3	H12	142.359
H10	C4	H13	94.706	H10	C4	H14	114.588
H11	C3	H12	94.204	H13	C4	H14	107.385

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.390
3	C	-0.610
4	C	-0.610
5	H	0.195
6	H	0.195
7	H	0.195
8	H	0.195
9	H	0.206
10	H	0.202
11	H	0.202
12	H	0.206
13	H	0.202
14	H	0.202

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	0.000	0.000
CHELPG
AIM
ESP	-0.000	-0.001	0.000	0.001

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.096	-0.453	0.000
y	-0.453	-29.534	0.000
z	0.000	0.000	-28.289

Traceless
	x	y	z
x	-0.184	-0.453	0.000
y	-0.453	-0.842	0.000
z	0.000	0.000	1.026

Polar
3z²-r²	2.051
x²-y²	0.438
xy	-0.453
xz	0.000
yz	0.000

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

	x	y	z
x	6.774	0.219	0.000
y	0.219	8.019	0.000
z	0.000	0.000	6.474

<r²> (average value of r²) Å²

<r²>	119.939
(<r²>)^1/2	10.952

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-158.490662
Energy at 298.15K
Nuclear repulsion energy	132.007547

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2993	54.45
2	A	3083	2979	1.21
3	A	3040	2937	30.66
4	A	3028	2926	36.97
5	A	3008	2907	17.34
6	A	1532	1480	1.88
7	A	1523	1472	6.10
8	A	1504	1453	0.01
9	A	1430	1382	4.56
10	A	1386	1339	0.61
11	A	1325	1281	0.31
12	A	1201	1161	0.07
13	A	1088	1051	0.11
14	A	1000	966	0.31
15	A	836	808	0.10
16	A	795	769	1.66
17	A	322	311	0.01
18	A	266	257	0.02
19	A	111	107	0.01
20	B	3091	2987	68.39
21	B	3085	2981	113.80
22	B	3042	2940	40.71
23	B	3026	2924	25.78
24	B	3009	2908	31.78
25	B	1525	1474	13.47
26	B	1518	1466	10.74
27	B	1501	1451	0.44
28	B	1428	1380	7.33
29	B	1385	1338	1.91
30	B	1301	1257	0.38
31	B	1159	1120	2.38
32	B	978	945	1.69
33	B	967	934	2.71
34	B	754	728	4.08
35	B	435	420	0.31
36	B	213	206	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28994.7 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28017.6 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 B3LYP/6-311G*

A	B	C
0.78394	0.12016	0.11287

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_2h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

	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 CH3CH2CH2CH3 (Butane)

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)