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)

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Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-158.229574
Energy at 298.15K	-158.240248
HF Energy	-158.056167
Nuclear repulsion energy	130.457939

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 B2PLYP/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	120	0.01
A_u	228	216	0.00
B_u	262	249	0.05
B_g	267	253	0.00
A_g	430	408	0.00
A_u	751	713	3.35
B_g	830	788	0.00
A_g	861	817	0.00
A_u	984	934	1.05
B_u	1000	950	5.76
B_u	1044	991	0.35
A_g	1092	1036	0.00
A_g	1197	1137	0.00
B_g	1245	1182	0.00
A_u	1323	1256	0.15
B_u	1355	1286	4.72
B_g	1364	1295	0.00
A_g	1437	1364	0.00
A_g	1459	1385	0.00
B_u	1461	1387	3.41
A_g	1538	1460	0.00
B_u	1542	1464	1.68
B_g	1550	1471	0.00
A_u	1551	1472	11.96
A_g	1556	1477	0.00
B_u	1563	1484	4.87
A_g	3057	2902	0.00
B_u	3064	2909	47.55
B_u	3074	2918	71.97
A_g	3075	2919	0.00
B_g	3085	2928	0.00
A_u	3106	2948	27.73
B_g	3145	2985	0.00
A_u	3148	2988	111.37
A_g	3150	2990	0.00
B_u	3150	2990	78.44

Unscaled Zero Point Vibrational Energy (zpe) 29536.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 28035.6 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 B2PLYP/6-31G*

A	B	C
0.78233	0.12079	0.11344

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.638	0.000
C2	0.422	-0.638	0.000
C3	0.422	1.914	0.000
C4	-0.422	-1.914	0.000
H5	-1.081	0.634	0.877
H6	-1.081	0.634	-0.877
H7	1.081	-0.634	0.877
H8	1.081	-0.634	-0.877
H9	-0.206	2.810	0.000
H10	1.067	1.958	0.883
H11	1.067	1.958	-0.883
H12	0.206	-2.810	0.000
H13	-1.067	-1.958	0.883
H14	-1.067	-1.958	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5305	1.5292	2.5524	1.0972	1.0972	2.1558	2.1558	2.1818	2.1765	2.1765	3.5048	2.8174	2.8174
C2	1.5305		2.5524	1.5292	2.1558	2.1558	1.0972	1.0972	3.5048	2.8174	2.8174	2.1818	2.1765	2.1765
C3	1.5292	2.5524		3.9197	2.1599	2.1599	2.7743	2.7743	1.0939	1.0947	1.0947	4.7284	4.2411	4.2411
C4	2.5524	1.5292	3.9197		2.7743	2.7743	2.1599	2.1599	4.7284	4.2411	4.2411	1.0939	1.0947	1.0947
H5	1.0972	2.1558	2.1599	2.7743		1.7544	2.5064	3.0594	2.5033	2.5227	3.0764	3.7797	2.5921	3.1335
H6	1.0972	2.1558	2.1599	2.7743	1.7544		3.0594	2.5064	2.5033	3.0764	2.5227	3.7797	3.1335	2.5921
H7	2.1558	1.0972	2.7743	2.1599	2.5064	3.0594		1.7544	3.7797	2.5921	3.1335	2.5033	2.5227	3.0764
H8	2.1558	1.0972	2.7743	2.1599	3.0594	2.5064	1.7544		3.7797	3.1335	2.5921	2.5033	3.0764	2.5227
H9	2.1818	3.5048	1.0939	4.7284	2.5033	2.5033	3.7797	3.7797		1.7681	1.7681	5.6343	4.9244	4.9244
H10	2.1765	2.8174	1.0947	4.2411	2.5227	3.0764	2.5921	3.1335	1.7681		1.7669	4.9244	4.4592	4.7965
H11	2.1765	2.8174	1.0947	4.2411	3.0764	2.5227	3.1335	2.5921	1.7681	1.7669		4.9244	4.7965	4.4592
H12	3.5048	2.1818	4.7284	1.0939	3.7797	3.7797	2.5033	2.5033	5.6343	4.9244	4.9244		1.7681	1.7681
H13	2.8174	2.1765	4.2411	1.0947	2.5921	3.1335	2.5227	3.0764	4.9244	4.4592	4.7965	1.7681		1.7669
H14	2.8174	2.1765	4.2411	1.0947	3.1335	2.5921	3.0764	2.5227	4.9244	4.7965	4.4592	1.7681	1.7669

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.066	C1	C2	H7	109.138
C1	C2	H8	109.138	C1	C3	H9	111.480
C1	C3	H11	111.008	C1	C3	H12	30.869
C2	C1	C3	113.066	C2	C1	H5	109.138
C2	C1	H6	109.138	C2	C4	H10	17.243
C2	C4	H13	111.008	C2	C4	H14	111.008
C3	C1	H5	109.549	C3	C1	H6	109.549
C4	C2	H7	109.549	C4	C2	H8	109.549
H5	C1	H6	106.167	H7	C2	H8	106.167
H9	C3	H11	107.781	H9	C3	H12	142.349
H10	C4	H13	94.319	H10	C4	H14	114.301
H11	C3	H12	93.839	H13	C4	H14	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.260
2	C	-0.260
3	C	-0.456
4	C	-0.456
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.148
10	H	0.147
11	H	0.147
12	H	0.148
13	H	0.147
14	H	0.147

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	-28.501	-0.338	0.000
y	-0.338	-28.897	0.000
z	0.000	0.000	-27.878

Traceless
	x	y	z
x	-0.113	-0.338	0.000
y	-0.338	-0.708	0.000
z	0.000	0.000	0.821

Polar
3z²-r²	1.642
x²-y²	0.396
xy	-0.338
xz	0.000
yz	0.000

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

	x	y	z
x	6.122	0.137	0.000
y	0.137	7.201	0.000
z	0.000	0.000	5.991

<r²> (average value of r²) Å²

<r²>	119.114
(<r²>)^1/2	10.914

Conformer 2 (Gauche)

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Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-158.228338
Energy at 298.15K
HF Energy	-158.054776
Nuclear repulsion energy	132.255768

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3000	38.44
2	A	3146	2986	0.81
3	A	3098	2940	28.03
4	A	3079	2923	22.28
5	A	3062	2907	22.93
6	A	1563	1484	1.10
7	A	1557	1478	3.52
8	A	1538	1460	0.05
9	A	1462	1387	2.34
10	A	1418	1346	0.79
11	A	1345	1277	0.23
12	A	1229	1166	0.05
13	A	1113	1056	0.03
14	A	1017	965	0.22
15	A	853	810	0.06
16	A	812	771	1.49
17	A	327	311	0.03
18	A	273	259	0.02
19	A	114	108	0.01
20	B	3153	2993	54.12
21	B	3147	2987	85.67
22	B	3103	2945	34.31
23	B	3076	2920	22.37
24	B	3060	2905	28.39
25	B	1557	1478	8.08
26	B	1549	1470	7.26
27	B	1535	1457	0.23
28	B	1462	1388	5.77
29	B	1408	1336	4.64
30	B	1322	1255	0.51
31	B	1183	1123	2.65
32	B	992	942	0.51
33	B	988	937	3.02
34	B	764	726	3.81
35	B	440	418	0.42
36	B	220	209	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29562.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 28061.0 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 B2PLYP/6-31G*

A	B	C
0.78233	0.12079	0.11344

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

Geometric Data calculated at B2PLYP/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: B2PLYP/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: B2PLYP/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)