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)

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Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-158.369248
Energy at 298.15K	-158.379774
HF Energy	-158.369248
Nuclear repulsion energy	130.003436

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 B97D3/6-31G(2df,p)

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	120	120	0.01
A_u	214	214	0.00
B_u	252	252	0.07
B_g	253	253	0.00
A_g	419	419	0.00
A_u	724	724	3.50
B_g	799	799	0.00
A_g	825	825	0.00
A_u	946	946	1.01
B_u	961	961	4.83
B_u	1000	1000	0.04
A_g	1046	1046	0.00
A_g	1146	1146	0.00
B_g	1187	1187	0.00
A_u	1268	1268	0.08
B_u	1297	1297	8.20
B_g	1311	1311	0.00
A_g	1365	1365	0.00
A_g	1381	1381	0.00
B_u	1383	1383	1.28
A_g	1457	1457	0.00
B_u	1463	1463	1.15
B_g	1471	1471	0.00
A_u	1473	1473	9.27
A_g	1478	1478	0.00
B_u	1485	1485	2.85
A_g	2957	2957	0.00
B_u	2966	2966	48.04
B_u	2976	2976	94.35
A_g	2977	2977	0.00
B_g	2984	2984	0.00
A_u	3007	3007	26.85
B_g	3046	3046	0.00
A_u	3050	3050	121.59
A_g	3054	3054	0.00
B_u	3054	3054	86.46

Unscaled Zero Point Vibrational Energy (zpe) 28395.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28395.0 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 B97D3/6-31G(2df,p)

A	B	C
0.77603	0.12007	0.11273

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

Geometric Data calculated at B97D3/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.641	0.000
C2	0.423	-0.641	0.000
C3	0.423	1.920	0.000
C4	-0.423	-1.920	0.000
H5	-1.087	0.635	0.880
H6	-1.087	0.635	-0.880
H7	1.087	-0.635	0.880
H8	1.087	-0.635	-0.880
H9	-0.204	2.821	0.000
H10	1.072	1.962	0.886
H11	1.072	1.962	-0.886
H12	0.204	-2.821	0.000
H13	-1.072	-1.962	0.886
H14	-1.072	-1.962	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5356	1.5339	2.5600	1.1019	1.1019	2.1635	2.1635	2.1912	2.1841	2.1841	3.5177	2.8251	2.8251
C2	1.5356		2.5600	1.5339	2.1635	2.1635	1.1019	1.1019	3.5177	2.8251	2.8251	2.1912	2.1841	2.1841
C3	1.5339	2.5600		3.9314	2.1692	2.1692	2.7818	2.7818	1.0982	1.0995	1.0995	4.7453	4.2534	4.2534
C4	2.5600	1.5339	3.9314		2.7818	2.7818	2.1692	2.1692	4.7453	4.2534	4.2534	1.0982	1.0995	1.0995
H5	1.1019	2.1635	2.1692	2.7818		1.7597	2.5170	3.0712	2.5162	2.5347	3.0894	3.7922	2.5970	3.1407
H6	1.1019	2.1635	2.1692	2.7818	1.7597		3.0712	2.5170	2.5162	3.0894	2.5347	3.7922	3.1407	2.5970
H7	2.1635	1.1019	2.7818	2.1692	2.5170	3.0712		1.7597	3.7922	2.5970	3.1407	2.5162	2.5347	3.0894
H8	2.1635	1.1019	2.7818	2.1692	3.0712	2.5170	1.7597		3.7922	3.1407	2.5970	2.5162	3.0894	2.5347
H9	2.1912	3.5177	1.0982	4.7453	2.5162	2.5162	3.7922	3.7922		1.7756	1.7756	5.6562	4.9413	4.9413
H10	2.1841	2.8251	1.0995	4.2534	2.5347	3.0894	2.5970	3.1407	1.7756		1.7729	4.9413	4.4724	4.8109
H11	2.1841	2.8251	1.0995	4.2534	3.0894	2.5347	3.1407	2.5970	1.7756	1.7729		4.9413	4.8109	4.4724
H12	3.5177	2.1912	4.7453	1.0982	3.7922	3.7922	2.5162	2.5162	5.6562	4.9413	4.9413		1.7756	1.7756
H13	2.8251	2.1841	4.2534	1.0995	2.5970	3.1407	2.5347	3.0894	4.9413	4.4724	4.8109	1.7756		1.7729
H14	2.8251	2.1841	4.2534	1.0995	3.1407	2.5970	3.0894	2.5347	4.9413	4.8109	4.4724	1.7756	1.7729

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.031	C1	C2	H7	109.120
C1	C2	H8	109.120	C1	C3	H9	111.635
C1	C3	H11	110.993	C1	C3	H12	30.860
C2	C1	C3	113.031	C2	C1	H5	109.120
C2	C1	H6	109.120	C2	C4	H10	17.232
C2	C4	H13	110.993	C2	C4	H14	110.993
C3	C1	H5	109.677	C3	C1	H6	109.677
C4	C2	H7	109.677	C4	C2	H8	109.677
H5	C1	H6	105.969	H7	C2	H8	105.969
H9	C3	H11	107.790	H9	C3	H12	142.494
H10	C4	H13	94.303	H10	C4	H14	114.273
H11	C3	H12	93.788	H13	C4	H14	107.459

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.153
2	C	-0.153
3	C	-0.383
4	C	-0.383
5	H	0.096
6	H	0.096
7	H	0.096
8	H	0.096
9	H	0.113
10	H	0.115
11	H	0.115
12	H	0.113
13	H	0.115
14	H	0.115

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	-28.113	-0.362	0.000
y	-0.362	-28.619	0.000
z	0.000	0.000	-27.501

Traceless
	x	y	z
x	-0.053	-0.362	0.000
y	-0.362	-0.811	0.000
z	0.000	0.000	0.864

Polar
3z²-r²	1.729
x²-y²	0.506
xy	-0.362
xz	0.000
yz	0.000

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

	x	y	z
x	6.556	0.221	0.000
y	0.221	7.932	0.000
z	0.000	0.000	6.302

<r²> (average value of r²) Å²

<r²>	119.551
(<r²>)^1/2	10.934

Conformer 2 (Gauche)

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Energy calculated at B97D3/6-31G(2df,p)

	hartrees
Energy at 0K	-158.368326
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 B97D3/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3065	43.44
2	A	3050	3050	1.45
3	A	3000	3000	30.20
4	A	2981	2981	30.04
5	A	2962	2962	23.49
6	A	1486	1486	1.11
7	A	1478	1478	2.13
8	A	1457	1457	0.07
9	A	1384	1384	0.79
10	A	1345	1345	1.52
11	A	1286	1286	0.06
12	A	1172	1172	0.03
13	A	1065	1065	0.08
14	A	972	972	0.30
15	A	818	818	0.03
16	A	780	780	1.37
17	A	316	316	0.05
18	A	271	271	0.01
19	A	100	100	0.00
20	B	3059	3059	55.93
21	B	3051	3051	93.14
22	B	3005	3005	36.90
23	B	2979	2979	28.66
24	B	2961	2961	32.77
25	B	1478	1478	5.14
26	B	1470	1470	5.95
27	B	1453	1453	0.09
28	B	1382	1382	5.27
29	B	1342	1342	6.72
30	B	1265	1265	0.79
31	B	1130	1130	2.17
32	B	949	949	0.57
33	B	948	948	2.75
34	B	735	735	3.60
35	B	423	423	0.45
36	B	204	204	0.07

Unscaled Zero Point Vibrational Energy (zpe) 28410.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28410.2 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 B97D3/6-31G(2df,p)

A	B	C
0.77603	0.12007	0.11273

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

Geometric Data calculated at B97D3/6-31G(2df,p)

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: B97D3/6-31G(2df,p)

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: B97D3/6-31G(2df,p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)