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/CEP-31G

	hartrees
Energy at 0K	-28.610472
Energy at 298.15K	-28.621102
HF Energy	-28.610472
Nuclear repulsion energy	76.376124

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/CEP-31G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	121	0.00
A_u	219	219	0.01
B_g	249	249	0.00
B_u	264	264	0.17
A_g	430	430	0.00
A_u	741	741	8.45
B_g	827	827	0.00
A_g	859	859	0.00
A_u	987	987	2.70
B_u	1001	1001	15.16
B_u	1051	1051	0.29
A_g	1107	1107	0.00
A_g	1190	1190	0.00
B_g	1212	1212	0.00
A_u	1303	1303	0.01
B_g	1342	1342	0.00
B_u	1348	1348	0.26
A_g	1422	1422	0.00
A_g	1442	1442	0.00
B_u	1444	1444	20.03
B_u	1514	1514	3.56
A_g	1514	1514	0.00
A_g	1524	1524	0.00
B_g	1525	1525	0.00
A_u	1527	1527	22.34
B_u	1529	1529	19.49
A_g	3058	3058	0.00
B_u	3059	3059	118.73
A_g	3067	3067	0.00
B_u	3069	3069	68.81
B_g	3104	3104	0.00
A_u	3129	3129	26.32
B_g	3159	3159	0.00
A_g	3162	3162	0.00
B_u	3164	3164	136.90
A_u	3165	3165	219.71

Unscaled Zero Point Vibrational Energy (zpe) 29413.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29413.7 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/CEP-31G

A	B	C
0.76115	0.11862	0.11125

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

Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.645	0.000
C2	0.431	-0.645	0.000
C3	0.431	1.932	0.000
C4	-0.431	-1.932	0.000
H5	-1.092	0.639	0.886
H6	-1.092	0.639	-0.886
H7	1.092	-0.639	0.886
H8	1.092	-0.639	-0.886
H9	-0.195	2.839	0.000
H10	1.081	1.966	0.891
H11	1.081	1.966	-0.891
H12	0.195	-2.839	0.000
H13	-1.081	-1.966	0.891
H14	-1.081	-1.966	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5512	1.5497	2.5762	1.1052	1.1052	2.1803	2.1803	2.2068	2.1974	2.1974	3.5389	2.8337	2.8337
C2	1.5512		2.5762	1.5497	2.1803	2.1803	1.1052	1.1052	3.5389	2.8337	2.8337	2.2068	2.1974	2.1974
C3	1.5497	2.5762		3.9587	2.1861	2.1861	2.7980	2.7980	1.1021	1.1035	1.1035	4.7762	4.2747	4.2747
C4	2.5762	1.5497	3.9587		2.7980	2.7980	2.1861	2.1861	4.7762	4.2747	4.2747	1.1021	1.1035	1.1035
H5	1.1052	2.1803	2.1861	2.7980		1.7716	2.5309	3.0893	2.5357	2.5468	3.1055	3.8122	2.6044	3.1529
H6	1.1052	2.1803	2.1861	2.7980	1.7716		3.0893	2.5309	2.5357	3.1055	2.5468	3.8122	3.1529	2.6044
H7	2.1803	1.1052	2.7980	2.1861	2.5309	3.0893		1.7716	3.8122	2.6044	3.1529	2.5357	2.5468	3.1055
H8	2.1803	1.1052	2.7980	2.1861	3.0893	2.5309	1.7716		3.8122	3.1529	2.6044	2.5357	3.1055	2.5468
H9	2.2068	3.5389	1.1021	4.7762	2.5357	2.5357	3.8122	3.8122		1.7846	1.7846	5.6905	4.9660	4.9660
H10	2.1974	2.8337	1.1035	4.2747	2.5468	3.1055	2.6044	3.1529	1.7846		1.7824	4.9660	4.4870	4.8280
H11	2.1974	2.8337	1.1035	4.2747	3.1055	2.5468	3.1529	2.6044	1.7846	1.7824		4.9660	4.8280	4.4870
H12	3.5389	2.2068	4.7762	1.1021	3.8122	3.8122	2.5357	2.5357	5.6905	4.9660	4.9660		1.7846	1.7846
H13	2.8337	2.1974	4.2747	1.1035	2.6044	3.1529	2.5468	3.1055	4.9660	4.4870	4.8280	1.7846		1.7824
H14	2.8337	2.1974	4.2747	1.1035	3.1529	2.6044	3.1055	2.5468	4.9660	4.8280	4.4870	1.7846	1.7824

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.360	C1	C2	H7	109.167
C1	C2	H8	109.167	C1	C3	H9	111.531
C1	C3	H11	110.701	C1	C3	H12	30.998
C2	C1	C3	112.360	C2	C1	H5	109.167
C2	C1	H6	109.167	C2	C4	H10	17.372
C2	C4	H13	110.701	C2	C4	H14	110.701
C3	C1	H5	109.718	C3	C1	H6	109.718
C4	C2	H7	109.718	C4	C2	H8	109.718
H5	C1	H6	106.540	H7	C2	H8	106.540
H9	C3	H11	108.022	H9	C3	H12	142.529
H10	C4	H13	93.905	H10	C4	H14	113.881
H11	C3	H12	93.434	H13	C4	H14	107.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.203
3	C	-0.388
4	C	-0.388
5	H	0.102
6	H	0.102
7	H	0.102
8	H	0.102
9	H	0.156
10	H	0.116
11	H	0.116
12	H	0.156
13	H	0.116
14	H	0.116

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	-27.986	-0.398	0.000
y	-0.398	-28.507	0.000
z	0.000	0.000	-27.132

Traceless
	x	y	z
x	-0.167	-0.398	0.000
y	-0.398	-0.947	0.000
z	0.000	0.000	1.114

Polar
3z²-r²	2.228
x²-y²	0.521
xy	-0.398
xz	0.000
yz	0.000

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

	x	y	z
x	5.805	0.272	0.000
y	0.272	7.016	0.000
z	0.000	0.000	5.607

<r²> (average value of r²) Å²

<r²>	102.609
(<r²>)^1/2	10.130

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-31G

	hartrees
Energy at 0K	-28.609795
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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3168	67.59
2	A	3157	3157	0.56
3	A	3111	3111	30.55
4	A	3067	3067	2.27
5	A	3060	3060	84.09
6	A	1537	1537	1.58
7	A	1524	1524	9.72
8	A	1512	1512	0.31
9	A	1443	1443	11.93
10	A	1391	1391	0.04
11	A	1321	1321	1.06
12	A	1205	1205	0.01
13	A	1132	1132	0.17
14	A	1013	1013	0.44
15	A	848	848	0.05
16	A	809	809	3.81
17	A	311	311	0.10
18	A	267	267	0.00
19	A	105	105	0.00
20	B	3164	3164	114.54
21	B	3159	3159	142.84
22	B	3121	3121	42.56
23	B	3062	3062	43.43
24	B	3055	3055	43.49
25	B	1528	1528	20.60
26	B	1521	1521	13.73
27	B	1510	1510	1.46
28	B	1442	1442	11.16
29	B	1395	1395	0.02
30	B	1294	1294	0.32
31	B	1170	1170	4.22
32	B	996	996	4.37
33	B	980	980	5.81
34	B	760	760	8.50
35	B	434	434	0.86
36	B	193	193	0.01

Unscaled Zero Point Vibrational Energy (zpe) 29381.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29381.2 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 wB97X-D/CEP-31G

A	B	C
0.76115	0.11862	0.11125

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

Geometric Data calculated at wB97X-D/CEP-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: wB97X-D/CEP-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: wB97X-D/CEP-31G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)