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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-158.437241
Energy at 298.15K	-158.447897
HF Energy	-158.437241
Nuclear repulsion energy	130.671966

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 wB97X-D/6-311G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	116	116	0.01
A_u	226	226	0.00
B_g	258	258	0.00
B_u	269	269	0.02
A_g	436	436	0.00
A_u	735	735	4.00
B_g	824	824	0.00
A_g	855	855	0.00
A_u	983	983	1.28
B_u	992	992	7.70
B_u	1040	1040	0.12
A_g	1087	1087	0.00
A_g	1183	1183	0.00
B_g	1218	1218	0.00
A_u	1311	1311	0.07
B_u	1340	1340	0.54
B_g	1359	1359	0.00
A_g	1419	1419	0.00
B_u	1434	1434	10.41
A_g	1435	1435	0.00
A_g	1503	1503	0.00
B_u	1506	1506	2.55
A_g	1519	1519	0.00
B_g	1523	1523	0.00
B_u	1524	1524	13.21
A_u	1526	1526	19.91
A_g	3032	3032	0.00
B_u	3038	3038	25.48
B_u	3041	3041	120.56
A_g	3042	3042	0.00
B_g	3057	3057	0.00
A_u	3078	3078	18.38
B_g	3109	3109	0.00
A_u	3114	3114	144.87
A_g	3116	3116	0.00
B_u	3117	3117	94.19

Unscaled Zero Point Vibrational Energy (zpe) 29181.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29181.8 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 wB97X-D/6-311G*

A	B	C
0.78300	0.12142	0.11398

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	0.000
C2	0.422	-0.637	0.000
C3	0.422	1.908	0.000
C4	-0.422	-1.908	0.000
H5	-1.082	0.632	0.876
H6	-1.082	0.632	-0.876
H7	1.082	-0.632	0.876
H8	1.082	-0.632	-0.876
H9	-0.202	2.806	0.000
H10	1.068	1.953	0.882
H11	1.068	1.953	-0.882
H12	0.202	-2.806	0.000
H13	-1.068	-1.953	0.882
H14	-1.068	-1.953	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5274	1.5256	2.5450	1.0969	1.0969	2.1537	2.1537	2.1801	2.1745	2.1745	3.4987	2.8111	2.8111
C2	1.5274		2.5450	1.5256	2.1537	2.1537	1.0969	1.0969	3.4987	2.8111	2.8111	2.1801	2.1745	2.1745
C3	1.5256	2.5450		3.9084	2.1576	2.1576	2.7673	2.7673	1.0933	1.0945	1.0945	4.7191	4.2313	4.2313
C4	2.5450	1.5256	3.9084		2.7673	2.7673	2.1576	2.1576	4.7191	4.2313	4.2313	1.0933	1.0945	1.0945
H5	1.0969	2.1537	2.1576	2.7673		1.7520	2.5063	3.0579	2.5029	2.5226	3.0750	3.7734	2.5853	3.1266
H6	1.0969	2.1537	2.1576	2.7673	1.7520		3.0579	2.5063	2.5029	3.0750	2.5226	3.7734	3.1266	2.5853
H7	2.1537	1.0969	2.7673	2.1576	2.5063	3.0579		1.7520	3.7734	2.5853	3.1266	2.5029	2.5226	3.0750
H8	2.1537	1.0969	2.7673	2.1576	3.0579	2.5063	1.7520		3.7734	3.1266	2.5853	2.5029	3.0750	2.5226
H9	2.1801	3.4987	1.0933	4.7191	2.5029	2.5029	3.7734	3.7734		1.7662	1.7662	5.6263	4.9165	4.9165
H10	2.1745	2.8111	1.0945	4.2313	2.5226	3.0750	2.5853	3.1266	1.7662		1.7649	4.9165	4.4512	4.7883
H11	2.1745	2.8111	1.0945	4.2313	3.0750	2.5226	3.1266	2.5853	1.7662	1.7649		4.9165	4.7883	4.4512
H12	3.4987	2.1801	4.7191	1.0933	3.7734	3.7734	2.5029	2.5029	5.6263	4.9165	4.9165		1.7662	1.7662
H13	2.8111	2.1745	4.2313	1.0945	2.5853	3.1266	2.5226	3.0750	4.9165	4.4512	4.7883	1.7662		1.7649
H14	2.8111	2.1745	4.2313	1.0945	3.1266	2.5853	3.0750	2.5226	4.9165	4.7883	4.4512	1.7662	1.7649

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.942	C1	C2	H7	109.206
C1	C2	H8	109.206	C1	C3	H9	111.645
C1	C3	H11	111.112	C1	C3	H12	30.890
C2	C1	C3	112.942	C2	C1	H5	109.206
C2	C1	H6	109.206	C2	C4	H10	17.258
C2	C4	H13	111.112	C2	C4	H14	111.112
C3	C1	H5	109.631	C3	C1	H6	109.631
C4	C2	H7	109.631	C4	C2	H8	109.631
H5	C1	H6	105.988	H7	C2	H8	105.988
H9	C3	H11	107.661	H9	C3	H12	142.535
H10	C4	H13	94.405	H10	C4	H14	114.398
H11	C3	H12	93.908	H13	C4	H14	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.416
2	C	-0.416
3	C	-0.640
4	C	-0.640
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206
9	H	0.219
10	H	0.212
11	H	0.212
12	H	0.219
13	H	0.212
14	H	0.212

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	-28.781	-0.449	0.000
y	-0.449	-29.162	0.000
z	0.000	0.000	-27.960

Traceless
	x	y	z
x	-0.221	-0.449	0.000
y	-0.449	-0.791	0.000
z	0.000	0.000	1.012

Polar
3z²-r²	2.023
x²-y²	0.380
xy	-0.449
xz	0.000
yz	0.000

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

	x	y	z
x	6.732	0.207	0.000
y	0.207	7.849	0.000
z	0.000	0.000	6.446

<r²> (average value of r²) Å²

<r²>	118.816
(<r²>)^1/2	10.900

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-158.436498
Energy at 298.15K
Nuclear repulsion energy

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3129	37.77
2	A	3116	3116	7.89
3	A	3077	3077	30.60
4	A	3047	3047	25.59
5	A	3041	3041	32.05
6	A	1538	1538	0.96
7	A	1523	1523	7.19
8	A	1507	1507	0.00
9	A	1435	1435	6.73
10	A	1395	1395	0.10
11	A	1335	1335	0.58
12	A	1207	1207	0.04
13	A	1108	1108	0.12
14	A	1011	1011	0.24
15	A	846	846	0.01
16	A	811	811	1.99
17	A	317	317	0.02
18	A	284	284	0.01
19	A	125	125	0.00
20	B	3124	3124	73.00
21	B	3117	3117	109.52
22	B	3081	3081	23.98
23	B	3045	3045	27.26
24	B	3040	3040	33.85
25	B	1528	1528	14.49
26	B	1520	1520	13.59
27	B	1501	1501	0.94
28	B	1439	1439	8.42
29	B	1390	1390	0.39
30	B	1304	1304	0.33
31	B	1165	1165	2.78
32	B	987	987	0.55
33	B	978	978	4.56
34	B	756	756	4.51
35	B	446	446	0.38
36	B	208	208	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29237.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29237.7 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 wB97X-D/6-311G*

A	B	C
0.78300	0.12142	0.11398

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

Geometric Data calculated at wB97X-D/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: wB97X-D/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: wB97X-D/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)