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 BLYP/6-311G*

	hartrees
Energy at 0K	-158.373980
Energy at 298.15K	-158.384479
HF Energy	-158.373980
Nuclear repulsion energy	129.334276

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 BLYP/6-311G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	121	0.01
A_u	210	210	0.00
B_g	248	247	0.00
B_u	253	252	0.02
A_g	413	412	0.00
A_u	723	721	3.45
B_g	800	798	0.00
A_g	814	812	0.00
A_u	950	948	0.96
B_u	956	954	5.46
B_u	985	982	1.01
A_g	1025	1023	0.00
A_g	1138	1135	0.00
B_g	1183	1180	0.00
A_u	1270	1267	0.17
B_u	1299	1296	3.28
B_g	1314	1311	0.00
A_g	1359	1355	0.00
A_g	1388	1385	0.00
B_u	1389	1386	5.28
A_g	1466	1462	0.00
B_u	1473	1469	2.07
B_g	1481	1478	0.00
A_u	1483	1479	15.93
A_g	1487	1484	0.00
B_u	1494	1491	9.30
A_g	2927	2919	0.00
B_u	2935	2928	52.52
B_g	2941	2933	0.00
B_u	2949	2941	100.90
A_g	2949	2942	0.00
A_u	2964	2956	24.60
B_g	3001	2993	0.00
A_u	3006	2999	157.87
A_g	3006	2999	0.00
B_u	3008	3000	109.19

Unscaled Zero Point Vibrational Energy (zpe) 28203.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 28133.1 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 BLYP/6-311G*

A	B	C
0.77444	0.11820	0.11107

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.646	0.000
C2	0.423	-0.646	0.000
C3	0.423	1.935	0.000
C4	-0.423	-1.935	0.000
H5	-1.089	0.643	0.881
H6	-1.089	0.643	-0.881
H7	1.089	-0.643	0.881
H8	1.089	-0.643	-0.881
H9	-0.211	2.834	0.000
H10	1.073	1.988	0.888
H11	1.073	1.988	-0.888
H12	0.211	-2.834	0.000
H13	-1.073	-1.988	0.888
H14	-1.073	-1.988	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5443	1.5420	2.5811	1.1041	1.1041	2.1735	2.1735	2.1985	2.1972	2.1972	3.5376	2.8547	2.8547
C2	1.5443		2.5811	1.5420	2.1735	2.1735	1.1041	1.1041	3.5376	2.8547	2.8547	2.1985	2.1972	2.1972
C3	1.5420	2.5811		3.9616	2.1749	2.1749	2.8049	2.8049	1.1004	1.1014	1.1014	4.7740	4.2916	4.2916
C4	2.5811	1.5420	3.9616		2.8049	2.8049	2.1749	2.1749	4.7740	4.2916	4.2916	1.1004	1.1014	1.1014
H5	1.1041	2.1735	2.1749	2.8049		1.7617	2.5294	3.0824	2.5191	2.5460	3.0999	3.8158	2.6317	3.1706
H6	1.1041	2.1735	2.1749	2.8049	1.7617		3.0824	2.5294	2.5191	3.0999	2.5460	3.8158	3.1706	2.6317
H7	2.1735	1.1041	2.8049	2.1749	2.5294	3.0824		1.7617	3.8158	2.6317	3.1706	2.5191	2.5460	3.0999
H8	2.1735	1.1041	2.8049	2.1749	3.0824	2.5294	1.7617		3.8158	3.1706	2.6317	2.5191	3.0999	2.5460
H9	2.1985	3.5376	1.1004	4.7740	2.5191	2.5191	3.8158	3.8158		1.7757	1.7757	5.6842	4.9786	4.9786
H10	2.1972	2.8547	1.1014	4.2916	2.5460	3.0999	2.6317	3.1706	1.7757		1.7752	4.9786	4.5185	4.8547
H11	2.1972	2.8547	1.1014	4.2916	3.0999	2.5460	3.1706	2.6317	1.7757	1.7752		4.9786	4.8547	4.5185
H12	3.5376	2.1985	4.7740	1.1004	3.8158	3.8158	2.5191	2.5191	5.6842	4.9786	4.9786		1.7757	1.7757
H13	2.8547	2.1972	4.2916	1.1014	2.6317	3.1706	2.5460	3.0999	4.9786	4.5185	4.8547	1.7757		1.7752
H14	2.8547	2.1972	4.2916	1.1014	3.1706	2.6317	3.0999	2.5460	4.9786	4.8547	4.5185	1.7757	1.7752

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.500	C1	C2	H7	109.171
C1	C2	H8	109.171	C1	C3	H9	111.515
C1	C3	H11	111.353	C1	C3	H12	30.737
C2	C1	C3	113.500	C2	C1	H5	109.171
C2	C1	H6	109.171	C2	C4	H10	17.151
C2	C4	H13	111.353	C2	C4	H14	111.353
C3	C1	H5	109.441	C3	C1	H6	109.441
C4	C2	H7	109.441	C4	C2	H8	109.441
H5	C1	H6	105.832	H7	C2	H8	105.832
H9	C3	H11	107.503	H9	C3	H12	142.252
H10	C4	H13	94.767	H10	C4	H14	114.612
H11	C3	H12	94.265	H13	C4	H14	107.398

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.365
2	C	-0.365
3	C	-0.582
4	C	-0.582
5	H	0.184
6	H	0.184
7	H	0.184
8	H	0.184
9	H	0.195
10	H	0.191
11	H	0.191
12	H	0.195
13	H	0.191
14	H	0.191

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	-29.365	-0.450	0.000
y	-0.450	-29.806	0.000
z	0.000	0.000	-28.576

Traceless
	x	y	z
x	-0.174	-0.450	0.000
y	-0.450	-0.836	0.000
z	0.000	0.000	1.010

Polar
3z²-r²	2.019
x²-y²	0.441
xy	-0.450
xz	0.000
yz	0.000

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

	x	y	z
x	6.998	0.240	0.000
y	0.240	8.385	0.000
z	0.000	0.000	6.669

<r²> (average value of r²) Å²

<r²>	121.731
(<r²>)^1/2	11.033

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-158.372555
Energy at 298.15K
Nuclear repulsion energy	130.998770

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3018	3010	59.34
2	A	3003	2996	1.00
3	A	2959	2951	19.73
4	A	2952	2945	53.33
5	A	2928	2921	14.67
6	A	1495	1492	1.95
7	A	1487	1484	5.24
8	A	1467	1463	0.02
9	A	1393	1389	3.22
10	A	1342	1339	1.12
11	A	1289	1286	0.14
12	A	1167	1164	0.07
13	A	1050	1047	0.11
14	A	970	967	0.40
15	A	812	810	0.22
16	A	770	768	1.44
17	A	315	314	0.01
18	A	255	254	0.01
19	A	109	108	0.01
20	B	3011	3003	68.81
21	B	3005	2997	118.36
22	B	2960	2953	53.60
23	B	2950	2943	20.39
24	B	2930	2923	32.25
25	B	1490	1486	11.75
26	B	1481	1478	9.97
27	B	1465	1461	0.39
28	B	1387	1384	6.34
29	B	1348	1344	3.79
30	B	1267	1264	0.49
31	B	1125	1123	2.24
32	B	954	952	2.05
33	B	933	931	2.34
34	B	736	734	3.89
35	B	423	422	0.31
36	B	208	207	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28225.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 28155.3 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 BLYP/6-311G*

A	B	C
0.77444	0.11820	0.11107

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

Geometric Data calculated at BLYP/6-311G*

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: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)