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 BLYP/6-31G**

	hartrees
Energy at 0K	-158.348840
Energy at 298.15K	-158.359346
HF Energy	-158.348840
Nuclear repulsion energy	129.251384

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 BLYP/6-31G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	124	0.00
A_u	215	214	0.00
B_u	250	249	0.07
B_g	255	253	0.00
A_g	412	408	0.00
A_u	725	719	3.62
B_g	797	790	0.00
A_g	816	809	0.00
A_u	943	936	1.10
B_u	956	949	4.84
B_u	986	978	0.71
A_g	1029	1021	0.00
A_g	1138	1130	0.00
B_g	1183	1174	0.00
A_u	1263	1253	0.07
B_u	1295	1285	9.45
B_g	1305	1295	0.00
A_g	1363	1352	0.00
A_g	1388	1377	0.00
B_u	1389	1379	0.88
A_g	1464	1453	0.00
B_u	1470	1458	1.38
B_g	1477	1465	0.00
A_u	1478	1467	8.92
A_g	1484	1473	0.00
B_u	1492	1480	2.61
A_g	2939	2916	0.00
B_u	2947	2924	50.79
B_g	2960	2938	0.00
B_u	2962	2939	82.70
A_g	2962	2940	0.00
A_u	2983	2960	30.02
B_g	3023	3000	0.00
A_u	3027	3004	122.75
A_g	3030	3006	0.00
B_u	3031	3007	87.34

Unscaled Zero Point Vibrational Energy (zpe) 28279.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 28061.5 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 BLYP/6-31G**

A	B	C
0.77207	0.11819	0.11104

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.646	0.000
C2	0.424	-0.646	0.000
C3	0.424	1.935	0.000
C4	-0.424	-1.935	0.000
H5	-1.090	0.643	0.883
H6	-1.090	0.643	-0.883
H7	1.090	-0.643	0.883
H8	1.090	-0.643	-0.883
H9	-0.211	2.836	0.000
H10	1.075	1.985	0.889
H11	1.075	1.985	-0.889
H12	0.211	-2.836	0.000
H13	-1.075	-1.985	0.889
H14	-1.075	-1.985	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5452	1.5428	2.5812	1.1059	1.1059	2.1751	2.1751	2.2005	2.1975	2.1975	3.5396	2.8526	2.8526
C2	1.5452		2.5812	1.5428	2.1751	2.1751	1.1059	1.1059	3.5396	2.8526	2.8526	2.2005	2.1975	2.1975
C3	1.5428	2.5812		3.9621	2.1773	2.1773	2.8051	2.8051	1.1020	1.1030	1.1030	4.7762	4.2901	4.2901
C4	2.5812	1.5428	3.9621		2.8051	2.8051	2.1773	2.1773	4.7762	4.2901	4.2901	1.1020	1.1030	1.1030
H5	1.1059	2.1751	2.1773	2.8051		1.7656	2.5305	3.0855	2.5227	2.5470	3.1027	3.8175	2.6279	3.1694
H6	1.1059	2.1751	2.1773	2.8051	1.7656		3.0855	2.5305	2.5227	3.1027	2.5470	3.8175	3.1694	2.6279
H7	2.1751	1.1059	2.8051	2.1773	2.5305	3.0855		1.7656	3.8175	2.6279	3.1694	2.5227	2.5470	3.1027
H8	2.1751	1.1059	2.8051	2.1773	3.0855	2.5305	1.7656		3.8175	3.1694	2.6279	2.5227	3.1027	2.5470
H9	2.2005	3.5396	1.1020	4.7762	2.5227	2.5227	3.8175	3.8175		1.7796	1.7796	5.6881	4.9782	4.9782
H10	2.1975	2.8526	1.1030	4.2901	2.5470	3.1027	2.6279	3.1694	1.7796		1.7783	4.9782	4.5147	4.8523
H11	2.1975	2.8526	1.1030	4.2901	3.1027	2.5470	3.1694	2.6279	1.7796	1.7783		4.9782	4.8523	4.5147
H12	3.5396	2.2005	4.7762	1.1020	3.8175	3.8175	2.5227	2.5227	5.6881	4.9782	4.9782		1.7796	1.7796
H13	2.8526	2.1975	4.2901	1.1030	2.6279	3.1694	2.5470	3.1027	4.9782	4.5147	4.8523	1.7796		1.7783
H14	2.8526	2.1975	4.2901	1.1030	3.1694	2.6279	3.1027	2.5470	4.9782	4.8523	4.5147	1.7796	1.7783

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.417	C1	C2	H7	109.136
C1	C2	H8	109.136	C1	C3	H9	111.529
C1	C3	H11	111.222	C1	C3	H12	30.764
C2	C1	C3	113.417	C2	C1	H5	109.136
C2	C1	H6	109.136	C2	C4	H10	17.167
C2	C4	H13	111.222	C2	C4	H14	111.222
C3	C1	H5	109.476	C3	C1	H6	109.476
C4	C2	H7	109.476	C4	C2	H8	109.476
H5	C1	H6	105.926	H7	C2	H8	105.926
H9	C3	H11	107.619	H9	C3	H12	142.294
H10	C4	H13	94.612	H10	C4	H14	114.490
H11	C3	H12	94.104	H13	C4	H14	107.430

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.284
4	C	-0.284
5	H	0.076
6	H	0.076
7	H	0.076
8	H	0.076
9	H	0.086
10	H	0.089
11	H	0.089
12	H	0.086
13	H	0.089
14	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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.406	-0.259	0.000
y	-0.259	-28.692	0.000
z	0.000	0.000	-27.932

Traceless
	x	y	z
x	-0.094	-0.259	0.000
y	-0.259	-0.523	0.000
z	0.000	0.000	0.617

Polar
3z²-r²	1.234
x²-y²	0.286
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	6.441	0.182	0.000
y	0.182	7.778	0.000
z	0.000	0.000	6.246

<r²> (average value of r²) Å²

<r²>	121.202
(<r²>)^1/2	11.009

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-158.347449
Energy at 298.15K
Nuclear repulsion energy	130.931857

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3039	3016	45.14
2	A	3026	3003	1.35
3	A	2975	2952	26.59
4	A	2966	2943	33.67
5	A	2942	2920	18.86
6	A	1490	1479	0.80
7	A	1484	1473	2.40
8	A	1464	1453	0.07
9	A	1392	1381	0.53
10	A	1344	1333	1.68
11	A	1283	1273	0.07
12	A	1167	1158	0.04
13	A	1051	1043	0.02
14	A	967	960	0.39
15	A	812	805	0.22
16	A	772	766	1.31
17	A	317	315	0.03
18	A	257	255	0.01
19	A	113	112	0.00
20	B	3034	3010	56.21
21	B	3027	3004	94.36
22	B	2979	2956	42.83
23	B	2964	2941	22.93
24	B	2942	2919	30.32
25	B	1485	1474	5.18
26	B	1476	1464	5.23
27	B	1461	1449	0.12
28	B	1388	1377	4.50
29	B	1342	1331	9.65
30	B	1262	1252	0.85
31	B	1126	1117	2.74
32	B	949	941	2.06
33	B	935	928	1.49
34	B	735	729	3.92
35	B	421	418	0.46
36	B	214	212	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28299.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 28081.1 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 BLYP/6-31G**

A	B	C
0.77207	0.11819	0.11104

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

Geometric Data calculated at BLYP/6-31G**

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: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)