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	-157.580612
Energy at 298.15K	-157.591146
HF Energy	-157.580612
Nuclear repulsion energy	131.162076

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	132	129	0.01
A_u	219	215	0.02
B_u	247	242	0.09
B_g	263	258	0.00
A_g	421	413	0.00
A_u	722	708	6.75
B_g	784	769	0.00
A_g	845	829	0.00
A_u	926	909	2.61
B_u	942	925	11.69
B_u	1047	1028	0.51
A_g	1089	1068	0.00
A_g	1147	1125	0.00
B_g	1164	1142	0.00
A_u	1237	1214	0.02
B_u	1262	1238	0.77
B_g	1280	1256	0.00
A_g	1346	1321	0.00
B_u	1360	1334	11.94
A_g	1365	1340	0.00
A_g	1429	1403	0.00
B_u	1433	1406	2.65
B_g	1440	1413	0.00
A_u	1441	1415	19.94
A_g	1451	1424	0.00
B_u	1457	1429	10.56
A_g	2957	2902	0.00
B_u	2968	2912	39.92
B_u	2981	2925	59.12
A_g	2982	2926	0.00
B_g	2991	2935	0.00
A_u	3015	2958	26.43
B_g	3061	3003	0.00
A_u	3062	3004	61.99
A_g	3075	3018	0.00
B_u	3076	3018	43.18

Unscaled Zero Point Vibrational Energy (zpe) 28306.2 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 27776.9 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
0.78138	0.12361	0.11600

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	1.888	0.000
C4	-0.418	-1.888	0.000
H5	-1.088	0.618	0.882
H6	-1.088	0.618	-0.882
H7	1.088	-0.618	0.882
H8	1.088	-0.618	-0.882
H9	-0.200	2.801	0.000
H10	1.073	1.928	0.888
H11	1.073	1.928	-0.888
H12	0.200	-2.801	0.000
H13	-1.073	-1.928	0.888
H14	-1.073	-1.928	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5123	1.5103	2.5186	1.1078	1.1078	2.1458	2.1458	2.1818	2.1668	2.1668	3.4865	2.7863	2.7863
C2	1.5123		2.5186	1.5103	2.1458	2.1458	1.1078	1.1078	3.4865	2.7863	2.7863	2.1818	2.1668	2.1668
C3	1.5103	2.5186		3.8680	2.1583	2.1583	2.7406	2.7406	1.1020	1.1041	1.1041	4.6945	4.1924	4.1924
C4	2.5186	1.5103	3.8680		2.7406	2.7406	2.1583	2.1583	4.6945	4.1924	4.1924	1.1020	1.1041	1.1041
H5	1.1078	2.1458	2.1583	2.7406		1.7637	2.5032	3.0621	2.5161	2.5268	3.0850	3.7589	2.5467	3.1013
H6	1.1078	2.1458	2.1583	2.7406	1.7637		3.0621	2.5032	2.5161	3.0850	2.5268	3.7589	3.1013	2.5467
H7	2.1458	1.1078	2.7406	2.1583	2.5032	3.0621		1.7637	3.7589	2.5467	3.1013	2.5161	2.5268	3.0850
H8	2.1458	1.1078	2.7406	2.1583	3.0621	2.5032	1.7637		3.7589	3.1013	2.5467	2.5161	3.0850	2.5268
H9	2.1818	3.4865	1.1020	4.6945	2.5161	2.5161	3.7589	3.7589		1.7803	1.7803	5.6164	4.8905	4.8905
H10	2.1668	2.7863	1.1041	4.1924	2.5268	3.0850	2.5467	3.1013	1.7803		1.7761	4.8905	4.4130	4.7570
H11	2.1668	2.7863	1.1041	4.1924	3.0850	2.5268	3.1013	2.5467	1.7803	1.7761		4.8905	4.7570	4.4130
H12	3.4865	2.1818	4.6945	1.1020	3.7589	3.7589	2.5161	2.5161	5.6164	4.8905	4.8905		1.7803	1.7803
H13	2.7863	2.1668	4.1924	1.1041	2.5467	3.1013	2.5268	3.0850	4.8905	4.4130	4.7570	1.7803		1.7761
H14	2.7863	2.1668	4.1924	1.1041	3.1013	2.5467	3.0850	2.5268	4.8905	4.7570	4.4130	1.7803	1.7761

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.870	C1	C2	H7	108.993
C1	C2	H8	108.993	C1	C3	H9	112.329
C1	C3	H11	110.992	C1	C3	H12	30.928
C2	C1	C3	112.870	C2	C1	H5	108.993
C2	C1	H6	108.993	C2	C4	H10	17.249
C2	C4	H13	110.992	C2	C4	H14	110.992
C3	C1	H5	110.100	C3	C1	H6	110.100
C4	C2	H7	110.100	C4	C2	H8	110.100
H5	C1	H6	105.511	H7	C2	H8	105.511
H9	C3	H11	107.605	H9	C3	H12	143.257
H10	C4	H13	94.208	H10	C4	H14	114.463
H11	C3	H12	93.648	H13	C4	H14	107.084

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.426
4	C	-0.426
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.136
10	H	0.137
11	H	0.137
12	H	0.136
13	H	0.137
14	H	0.137

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	-28.237	-0.243	0.000
y	-0.243	-28.386	0.000
z	0.000	0.000	-27.759

Traceless
	x	y	z
x	-0.164	-0.243	0.000
y	-0.243	-0.388	0.000
z	0.000	0.000	0.552

Polar
3z²-r²	1.104
x²-y²	0.149
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	6.505	0.171	0.000
y	0.171	7.703	0.000
z	0.000	0.000	6.309

<r²> (average value of r²) Å²

<r²>	117.092
(<r²>)^1/2	10.821

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-157.579981
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	3076	3019	8.61
2	A	3064	3006	13.92
3	A	3013	2957	20.84
4	A	2983	2927	26.23
5	A	2963	2908	11.44
6	A	1453	1425	0.94
7	A	1447	1420	7.67
8	A	1426	1399	0.02
9	A	1356	1331	8.57
10	A	1332	1307	0.01
11	A	1264	1240	0.45
12	A	1153	1131	0.00
13	A	1102	1082	0.00
14	A	961	943	0.08
15	A	841	825	0.11
16	A	777	763	2.78
17	A	317	311	0.08
18	A	259	255	0.00
19	A	110	108	0.01
20	B	3075	3017	38.04
21	B	3061	3004	43.95
22	B	3017	2961	18.66
23	B	2981	2925	17.86
24	B	2967	2912	25.68
25	B	1448	1421	12.16
26	B	1437	1410	16.10
27	B	1419	1393	0.83
28	B	1361	1336	11.38
29	B	1307	1283	0.04
30	B	1239	1216	0.62
31	B	1118	1098	4.90
32	B	979	961	2.71
33	B	929	911	4.46
34	B	719	706	7.46
35	B	418	411	1.18
36	B	208	204	0.16

Unscaled Zero Point Vibrational Energy (zpe) 28289.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 27760.8 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
0.78138	0.12361	0.11600

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)