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 B97D3/6-31G

	hartrees
Energy at 0K	-158.321258
Energy at 298.15K	-158.331849
HF Energy	-158.321258
Nuclear repulsion energy	129.566282

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 B97D3/6-31G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	119	119	0.00
A_u	211	211	0.00
B_g	249	249	0.00
B_u	262	262	0.11
A_g	429	429	0.00
A_u	748	748	5.23
B_g	830	830	0.00
A_g	835	835	0.00
A_u	980	980	1.83
B_u	990	990	6.97
B_u	1014	1014	2.79
A_g	1060	1060	0.00
A_g	1172	1172	0.00
B_g	1220	1220	0.00
A_u	1298	1298	0.01
B_g	1335	1335	0.00
B_u	1339	1339	3.19
A_g	1386	1386	0.00
B_u	1430	1430	5.80
A_g	1431	1431	0.00
A_g	1509	1509	0.00
B_u	1512	1512	2.74
B_g	1518	1518	0.00
A_u	1519	1519	14.22
A_g	1523	1523	0.00
B_u	1532	1532	6.66
A_g	2961	2961	0.00
B_u	2970	2970	65.94
B_u	2979	2979	99.87
A_g	2980	2980	0.00
B_g	2991	2991	0.00
A_u	3016	3016	27.59
B_g	3058	3058	0.00
A_u	3064	3064	157.38
A_g	3064	3064	0.00
B_u	3065	3065	109.02

Unscaled Zero Point Vibrational Energy (zpe) 28797.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28797.3 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 B97D3/6-31G

A	B	C
0.77058	0.11918	0.11189

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

Geometric Data calculated at B97D3/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.644	0.000
C2	0.426	-0.644	0.000
C3	0.426	1.927	0.000
C4	-0.426	-1.927	0.000
H5	-1.088	0.637	0.883
H6	-1.088	0.637	-0.883
H7	1.088	-0.637	0.883
H8	1.088	-0.637	-0.883
H9	-0.204	2.829	0.000
H10	1.075	1.967	0.889
H11	1.075	1.967	-0.889
H12	0.204	-2.829	0.000
H13	-1.075	-1.967	0.889
H14	-1.075	-1.967	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5433	1.5404	2.5706	1.1042	1.1042	2.1711	2.1711	2.1970	2.1897	2.1897	3.5294	2.8334	2.8334
C2	1.5433		2.5706	1.5404	2.1711	2.1711	1.1042	1.1042	3.5294	2.8334	2.8334	2.1970	2.1897	2.1897
C3	1.5404	2.5706		3.9471	2.1765	2.1765	2.7919	2.7919	1.1002	1.1014	1.1014	4.7615	4.2672	4.2672
C4	2.5706	1.5404	3.9471		2.7919	2.7919	2.1765	2.1765	4.7615	4.2672	4.2672	1.1002	1.1014	1.1014
H5	1.1042	2.1711	2.1765	2.7919		1.7667	2.5224	3.0796	2.5235	2.5395	3.0968	3.8035	2.6046	3.1504
H6	1.1042	2.1711	2.1765	2.7919	1.7667		3.0796	2.5224	2.5235	3.0968	2.5395	3.8035	3.1504	2.6046
H7	2.1711	1.1042	2.7919	2.1765	2.5224	3.0796		1.7667	3.8035	2.6046	3.1504	2.5235	2.5395	3.0968
H8	2.1711	1.1042	2.7919	2.1765	3.0796	2.5224	1.7667		3.8035	3.1504	2.6046	2.5235	3.0968	2.5395
H9	2.1970	3.5294	1.1002	4.7615	2.5235	2.5235	3.8035	3.8035		1.7799	1.7799	5.6732	4.9555	4.9555
H10	2.1897	2.8334	1.1014	4.2672	2.5395	3.0968	2.6046	3.1504	1.7799		1.7780	4.9555	4.4836	4.8233
H11	2.1897	2.8334	1.1014	4.2672	3.0968	2.5395	3.1504	2.6046	1.7799	1.7780		4.9555	4.8233	4.4836
H12	3.5294	2.1970	4.7615	1.1002	3.8035	3.8035	2.5235	2.5235	5.6732	4.9555	4.9555		1.7799	1.7799
H13	2.8334	2.1897	4.2672	1.1014	2.6046	3.1504	2.5395	3.0968	4.9555	4.4836	4.8233	1.7799		1.7780
H14	2.8334	2.1897	4.2672	1.1014	3.1504	2.6046	3.0968	2.5395	4.9555	4.8233	4.4836	1.7799	1.7780

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.941	C1	C2	H7	109.046
C1	C2	H8	109.046	C1	C3	H9	111.522
C1	C3	H11	110.872	C1	C3	H12	30.894
C2	C1	C3	112.941	C2	C1	H5	109.046
C2	C1	H6	109.046	C2	C4	H10	17.273
C2	C4	H13	110.872	C2	C4	H14	110.872
C3	C1	H5	109.668	C3	C1	H6	109.668
C4	C2	H7	109.668	C4	C2	H8	109.668
H5	C1	H6	106.248	H7	C2	H8	106.248
H9	C3	H11	107.890	H9	C3	H12	142.416
H10	C4	H13	94.156	H10	C4	H14	114.128
H11	C3	H12	93.672	H13	C4	H14	107.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.247
2	C	-0.247
3	C	-0.423
4	C	-0.423
5	H	0.130
6	H	0.130
7	H	0.130
8	H	0.130
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	-28.279	-0.250	0.000
y	-0.250	-28.541	0.000
z	0.000	0.000	-27.799

Traceless
	x	y	z
x	-0.109	-0.250	0.000
y	-0.250	-0.503	0.000
z	0.000	0.000	0.612

Polar
3z²-r²	1.223
x²-y²	0.262
xy	-0.250
xz	0.000
yz	0.000

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

	x	y	z
x	6.285	0.144	0.000
y	0.144	7.428	0.000
z	0.000	0.000	6.141

<r²> (average value of r²) Å²

<r²>	120.342
(<r²>)^1/2	10.970

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B97D3/6-31G

	hartrees
Energy at 0K	-158.320421
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 B97D3/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3076	54.16
2	A	3060	3060	1.00
3	A	3005	3005	33.03
4	A	2984	2984	31.98
5	A	2966	2966	33.70
6	A	1533	1533	1.92
7	A	1523	1523	3.89
8	A	1506	1506	0.00
9	A	1434	1434	3.27
10	A	1367	1367	1.26
11	A	1314	1314	0.29
12	A	1202	1202	0.01
13	A	1090	1090	0.05
14	A	998	998	0.52
15	A	836	836	0.53
16	A	797	797	1.74
17	A	322	322	0.07
18	A	270	270	0.01
19	A	101	101	0.01
20	B	3070	3070	75.62
21	B	3062	3062	117.31
22	B	3012	3012	42.25
23	B	2982	2982	35.17
24	B	2962	2962	36.99
25	B	1525	1525	10.55
26	B	1518	1518	8.96
27	B	1506	1506	0.34
28	B	1425	1425	5.67
29	B	1387	1387	5.11
30	B	1296	1296	0.39
31	B	1159	1159	3.58
32	B	984	984	4.02
33	B	961	961	2.11
34	B	762	762	5.64
35	B	438	438	0.72
36	B	204	204	0.08

Unscaled Zero Point Vibrational Energy (zpe) 28816.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 28816.8 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 B97D3/6-31G

A	B	C
0.77058	0.11918	0.11189

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

Geometric Data calculated at B97D3/6-31G

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: B97D3/6-31G

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: B97D3/6-31G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)