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/6-31+G**

	hartrees
Energy at 0K	-157.585972
Energy at 298.15K	-157.596487
HF Energy	-157.585972
Nuclear repulsion energy	131.035717

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/6-31+G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	129	127	0.01
A_u	216	213	0.00
B_u	247	243	0.02
B_g	258	254	0.00
A_g	421	415	0.00
A_u	719	708	5.64
B_g	783	771	0.00
A_g	840	828	0.00
A_u	923	909	2.32
B_u	939	925	11.06
B_u	1042	1027	0.65
A_g	1085	1069	0.00
A_g	1140	1123	0.00
B_g	1156	1139	0.00
A_u	1230	1212	0.14
B_u	1255	1236	0.08
B_g	1272	1253	0.00
A_g	1337	1317	0.00
B_u	1350	1330	18.19
A_g	1355	1334	0.00
A_g	1420	1399	0.00
B_u	1423	1401	4.65
B_g	1429	1408	0.00
A_u	1431	1410	27.82
A_g	1439	1417	0.00
B_u	1444	1423	17.89
A_g	2950	2906	0.00
B_u	2960	2915	50.18
B_u	2972	2927	73.69
A_g	2972	2928	0.00
B_g	2982	2938	0.00
A_u	3007	2961	27.71
B_g	3050	3005	0.00
A_u	3051	3005	68.46
A_g	3065	3019	0.00
B_u	3065	3019	47.85

Unscaled Zero Point Vibrational Energy (zpe) 28179.8 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 27757.1 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/6-31+G**

A	B	C
0.78114	0.12325	0.11570

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.418	0.631	0.000
C2	0.418	-0.631	0.000
C3	0.418	1.891	0.000
C4	-0.418	-1.891	0.000
H5	-1.087	0.620	0.883
H6	-1.087	0.620	-0.883
H7	1.087	-0.620	0.883
H8	1.087	-0.620	-0.883
H9	-0.202	2.803	0.000
H10	1.072	1.932	0.889
H11	1.072	1.932	-0.889
H12	0.202	-2.803	0.000
H13	-1.072	-1.932	0.889
H14	-1.072	-1.932	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5133	1.5119	2.5223	1.1084	1.1084	2.1468	2.1468	2.1832	2.1687	2.1687	3.4900	2.7909	2.7909
C2	1.5133		2.5223	1.5119	2.1468	2.1468	1.1084	1.1084	3.4900	2.7909	2.7909	2.1832	2.1687	2.1687
C3	1.5119	2.5223		3.8737	2.1592	2.1592	2.7445	2.7445	1.1029	1.1049	1.1049	4.6997	4.1987	4.1987
C4	2.5223	1.5119	3.8737		2.7445	2.7445	2.1592	2.1592	4.6997	4.1987	4.1987	1.1029	1.1049	1.1049
H5	1.1084	2.1468	2.1592	2.7445		1.7660	2.5031	3.0634	2.5166	2.5274	3.0868	3.7630	2.5518	3.1068
H6	1.1084	2.1468	2.1592	2.7445	1.7660		3.0634	2.5031	2.5166	3.0868	2.5274	3.7630	3.1068	2.5518
H7	2.1468	1.1084	2.7445	2.1592	2.5031	3.0634		1.7660	3.7630	2.5518	3.1068	2.5166	2.5274	3.0868
H8	2.1468	1.1084	2.7445	2.1592	3.0634	2.5031	1.7660		3.7630	3.1068	2.5518	2.5166	3.0868	2.5274
H9	2.1832	3.4900	1.1029	4.6997	2.5166	2.5166	3.7630	3.7630		1.7815	1.7815	5.6216	4.8964	4.8964
H10	2.1687	2.7909	1.1049	4.1987	2.5274	3.0868	2.5518	3.1068	1.7815		1.7783	4.8964	4.4196	4.7639
H11	2.1687	2.7909	1.1049	4.1987	3.0868	2.5274	3.1068	2.5518	1.7815	1.7783		4.8964	4.7639	4.4196
H12	3.4900	2.1832	4.6997	1.1029	3.7630	3.7630	2.5166	2.5166	5.6216	4.8964	4.8964		1.7815	1.7815
H13	2.7909	2.1687	4.1987	1.1049	2.5518	3.1068	2.5274	3.0868	4.8964	4.4196	4.7639	1.7815		1.7783
H14	2.7909	2.1687	4.1987	1.1049	3.1068	2.5518	3.0868	2.5274	4.8964	4.7639	4.4196	1.7815	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	112.971	C1	C2	H7	108.960
C1	C2	H8	108.960	C1	C3	H9	112.274
C1	C3	H11	110.988	C1	C3	H12	30.906
C2	C1	C3	112.971	C2	C1	H5	108.960
C2	C1	H6	108.960	C2	C4	H10	17.237
C2	C4	H13	110.988	C2	C4	H14	110.988
C3	C1	H5	110.029	C3	C1	H6	110.029
C4	C2	H7	110.029	C4	C2	H8	110.029
H5	C1	H6	105.619	H7	C2	H8	105.619
H9	C3	H11	107.596	H9	C3	H12	143.179
H10	C4	H13	94.218	H10	C4	H14	114.481
H11	C3	H12	93.679	H13	C4	H14	107.171

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.243
2	C	-0.243
3	C	-0.659
4	C	-0.659
5	H	0.177
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.183
10	H	0.183
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183

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	-29.240	-0.384	0.000
y	-0.384	-29.345	0.000
z	0.000	0.000	-28.414

Traceless
	x	y	z
x	-0.360	-0.384	0.000
y	-0.384	-0.518	0.000
z	0.000	0.000	0.878

Polar
3z²-r²	1.756
x²-y²	0.105
xy	-0.384
xz	0.000
yz	0.000

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

	x	y	z
x	7.427	0.280	0.000
y	0.280	8.589	0.000
z	0.000	0.000	6.898

<r²> (average value of r²) Å²

<r²>	117.879
(<r²>)^1/2	10.857

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-157.585163
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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3021	11.45
2	A	3054	3008	13.38
3	A	3005	2960	23.52
4	A	2974	2929	33.35
5	A	2955	2911	14.20
6	A	1442	1420	1.88
7	A	1435	1414	10.43
8	A	1417	1395	0.02
9	A	1347	1327	11.89
10	A	1322	1303	0.18
11	A	1257	1238	0.50
12	A	1146	1129	0.00
13	A	1099	1083	0.04
14	A	957	943	0.11
15	A	836	823	0.19
16	A	775	763	2.78
17	A	316	311	0.03
18	A	257	253	0.00
19	A	108	107	0.03
20	B	3065	3019	40.66
21	B	3051	3006	49.21
22	B	3009	2963	20.44
23	B	2972	2927	24.33
24	B	2959	2915	33.12
25	B	1437	1415	17.40
26	B	1428	1406	22.65
27	B	1410	1389	1.33
28	B	1352	1332	12.87
29	B	1301	1281	0.19
30	B	1231	1212	0.28
31	B	1112	1095	3.69
32	B	975	960	3.51
33	B	925	911	4.14
34	B	718	707	6.51
35	B	418	412	0.89
36	B	205	202	0.14

Unscaled Zero Point Vibrational Energy (zpe) 28166.5 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 27744.0 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/6-31+G**

A	B	C
0.78114	0.12325	0.11570

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

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

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/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)