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 LSDA/6-31G*

	hartrees
Energy at 0K	-157.568607
Energy at 298.15K	-157.579143
HF Energy	-157.568607
Nuclear repulsion energy	131.101965

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 LSDA/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	131	129	0.01
A_u	219	215	0.02
B_u	247	243	0.09
B_g	264	259	0.00
A_g	421	413	0.00
A_u	726	713	6.74
B_g	790	775	0.00
A_g	849	833	0.00
A_u	934	916	2.67
B_u	950	932	11.97
B_u	1052	1032	0.53
A_g	1093	1073	0.00
A_g	1154	1133	0.00
B_g	1174	1152	0.00
A_u	1248	1225	0.03
B_u	1274	1250	0.73
B_g	1290	1266	0.00
A_g	1360	1335	0.00
B_u	1375	1349	13.17
A_g	1377	1351	0.00
A_g	1446	1419	0.00
B_u	1450	1423	2.93
B_g	1457	1430	0.00
A_u	1459	1432	21.62
A_g	1468	1440	0.00
B_u	1474	1447	11.73
A_g	2957	2901	0.00
B_u	2967	2912	41.99
B_u	2983	2927	59.89
A_g	2983	2927	0.00
B_g	2989	2933	0.00
A_u	3013	2956	27.06
B_g	3058	3001	0.00
A_u	3060	3003	66.85
A_g	3073	3015	0.00
B_u	3073	3016	46.70

Unscaled Zero Point Vibrational Energy (zpe) 28418.3 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 27886.8 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 LSDA/6-31G*

A	B	C
0.77998	0.12356	0.11595

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	0.630	0.000
C2	0.418	-0.630	0.000
C3	0.418	1.889	0.000
C4	-0.418	-1.889	0.000
H5	-1.088	0.619	0.883
H6	-1.088	0.619	-0.883
H7	1.088	-0.619	0.883
H8	1.088	-0.619	-0.883
H9	-0.201	2.802	0.000
H10	1.073	1.928	0.889
H11	1.073	1.928	-0.889
H12	0.201	-2.802	0.000
H13	-1.073	-1.928	0.889
H14	-1.073	-1.928	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5128	1.5110	2.5188	1.1085	1.1085	2.1471	2.1471	2.1822	2.1680	2.1680	3.4873	2.7867	2.7867
C2	1.5128		2.5188	1.5110	2.1471	2.1471	1.1085	1.1085	3.4873	2.7867	2.7867	2.1822	2.1680	2.1680
C3	1.5110	2.5188		3.8687	2.1590	2.1590	2.7417	2.7417	1.1032	1.1051	1.1051	4.6953	4.1933	4.1933
C4	2.5188	1.5110	3.8687		2.7417	2.7417	2.1590	2.1590	4.6953	4.1933	4.1933	1.1032	1.1051	1.1051
H5	1.1085	2.1471	2.1590	2.7417		1.7659	2.5043	3.0643	2.5161	2.5272	3.0866	3.7607	2.5474	3.1032
H6	1.1085	2.1471	2.1590	2.7417	1.7659		3.0643	2.5043	2.5161	3.0866	2.5272	3.7607	3.1032	2.5474
H7	2.1471	1.1085	2.7417	2.1590	2.5043	3.0643		1.7659	3.7607	2.5474	3.1032	2.5161	2.5272	3.0866
H8	2.1471	1.1085	2.7417	2.1590	3.0643	2.5043	1.7659		3.7607	3.1032	2.5474	2.5161	3.0866	2.5272
H9	2.1822	3.4873	1.1032	4.6953	2.5161	2.5161	3.7607	3.7607		1.7824	1.7824	5.6177	4.8912	4.8912
H10	2.1680	2.7867	1.1051	4.1933	2.5272	3.0866	2.5474	3.1032	1.7824		1.7783	4.8912	4.4137	4.7585
H11	2.1680	2.7867	1.1051	4.1933	3.0866	2.5272	3.1032	2.5474	1.7824	1.7783		4.8912	4.7585	4.4137
H12	3.4873	2.1822	4.6953	1.1032	3.7607	3.7607	2.5161	2.5161	5.6177	4.8912	4.8912		1.7824	1.7824
H13	2.7867	2.1680	4.1933	1.1051	2.5474	3.1032	2.5272	3.0866	4.8912	4.4137	4.7585	1.7824		1.7783
H14	2.7867	2.1680	4.1933	1.1051	3.1032	2.5474	3.0866	2.5272	4.8912	4.7585	4.4137	1.7824	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	112.822	C1	C2	H7	109.018
C1	C2	H8	109.018	C1	C3	H9	112.249
C1	C3	H11	110.981	C1	C3	H12	30.959
C2	C1	C3	112.822	C2	C1	H5	109.018
C2	C1	H6	109.018	C2	C4	H10	17.265
C2	C4	H13	110.981	C2	C4	H14	110.981
C3	C1	H5	110.064	C3	C1	H6	110.064
C4	C2	H7	110.064	C4	C2	H8	110.064
H5	C1	H6	105.591	H7	C2	H8	105.591
H9	C3	H11	107.633	H9	C3	H12	143.208
H10	C4	H13	94.183	H10	C4	H14	114.466
H11	C3	H12	93.631	H13	C4	H14	107.139

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.297
2	C	-0.297
3	C	-0.533
4	C	-0.533
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.158
9	H	0.172
10	H	0.170
11	H	0.170
12	H	0.172
13	H	0.170
14	H	0.170

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	-28.241	-0.283	0.000
y	-0.283	-28.458	0.000
z	0.000	0.000	-27.700

Traceless
	x	y	z
x	-0.162	-0.283	0.000
y	-0.283	-0.488	0.000
z	0.000	0.000	0.650

Polar
3z²-r²	1.299
x²-y²	0.217
xy	-0.283
xz	0.000
yz	0.000

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

	x	y	z
x	6.416	0.161	0.000
y	0.161	7.567	0.000
z	0.000	0.000	6.233

<r²> (average value of r²) Å²

<r²>	117.149
(<r²>)^1/2	10.824

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-157.567955
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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3017	10.65
2	A	3062	3005	13.46
3	A	3010	2954	22.42
4	A	2984	2928	26.00
5	A	2963	2908	12.06
6	A	1471	1443	1.46
7	A	1464	1437	7.89
8	A	1443	1416	0.03
9	A	1371	1346	9.25
10	A	1344	1319	0.01
11	A	1274	1251	0.47
12	A	1162	1141	0.00
13	A	1107	1087	0.00
14	A	969	950	0.10
15	A	844	829	0.11
16	A	783	768	2.82
17	A	318	312	0.09
18	A	264	259	0.00
19	A	109	107	0.01
20	B	3072	3015	41.07
21	B	3059	3002	47.39
22	B	3014	2958	20.12
23	B	2982	2926	17.72
24	B	2967	2911	26.48
25	B	1465	1438	13.51
26	B	1454	1427	17.34
27	B	1437	1410	0.79
28	B	1375	1350	11.99
29	B	1322	1297	0.07
30	B	1250	1226	0.60
31	B	1126	1105	4.92
32	B	984	966	2.62
33	B	936	918	4.60
34	B	724	711	7.45
35	B	419	411	1.17
36	B	208	204	0.15

Unscaled Zero Point Vibrational Energy (zpe) 28405.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 27874.0 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 LSDA/6-31G*

A	B	C
0.77998	0.12356	0.11595

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

Geometric Data calculated at LSDA/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: LSDA/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: LSDA/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)