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 HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-157.410152
Energy at 298.15K	-157.420867
HF Energy	-157.410152
Nuclear repulsion energy	130.328360

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 HSEh1PBE/3-21G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	131	126	0.00
A_u	225	216	0.00
B_g	264	253	0.00
B_u	265	255	0.20
A_g	437	419	0.00
A_u	758	728	8.16
B_g	846	812	0.00
A_g	857	822	0.00
B_u	1008	967	8.04
A_u	1011	970	3.27
B_u	1036	994	8.80
A_g	1077	1034	0.00
A_g	1199	1151	0.00
B_g	1241	1191	0.00
A_u	1335	1282	0.01
B_u	1364	1310	0.06
B_g	1377	1322	0.00
A_g	1407	1351	0.00
B_u	1459	1400	17.87
A_g	1461	1402	0.00
A_g	1545	1483	0.00
B_u	1551	1488	2.56
B_g	1563	1500	0.00
A_u	1565	1502	21.01
A_g	1567	1505	0.00
B_u	1570	1507	15.68
A_g	3053	2931	0.00
B_u	3059	2936	21.74
A_g	3061	2938	0.00
B_u	3064	2941	68.42
B_g	3082	2958	0.00
A_u	3105	2980	5.25
B_g	3134	3008	0.00
A_g	3138	3012	0.00
B_u	3139	3013	59.38
A_u	3141	3015	90.96

Unscaled Zero Point Vibrational Energy (zpe) 29545.1 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 28360.3 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 HSEh1PBE/3-21G*

A	B	C
0.77063	0.12133	0.11377

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	0.637	0.000
C2	0.429	-0.637	0.000
C3	0.429	1.910	0.000
C4	-0.429	-1.910	0.000
H5	-1.082	0.629	0.884
H6	-1.082	0.629	-0.884
H7	1.082	-0.629	0.884
H8	1.082	-0.629	-0.884
H9	-0.194	2.811	0.000
H10	1.073	1.937	0.887
H11	1.073	1.937	-0.887
H12	0.194	-2.811	0.000
H13	-1.073	-1.937	0.887
H14	-1.073	-1.937	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5358	1.5350	2.5464	1.0989	1.0989	2.1602	2.1602	2.1868	2.1760	2.1760	3.5036	2.7980	2.7980
C2	1.5358		2.5464	1.5350	2.1602	2.1602	1.0989	1.0989	3.5036	2.7980	2.7980	2.1868	2.1760	2.1760
C3	1.5350	2.5464		3.9143	2.1692	2.1692	2.7659	2.7659	1.0958	1.0968	1.0968	4.7264	4.2241	4.2241
C4	2.5464	1.5350	3.9143		2.7659	2.7659	2.1692	2.1692	4.7264	4.2241	4.2241	1.0958	1.0968	1.0968
H5	1.0989	2.1602	2.1692	2.7659		1.7674	2.5031	3.0642	2.5164	2.5214	3.0813	3.7737	2.5661	3.1180
H6	1.0989	2.1602	2.1692	2.7659	1.7674		3.0642	2.5031	2.5164	3.0813	2.5214	3.7737	3.1180	2.5661
H7	2.1602	1.0989	2.7659	2.1692	2.5031	3.0642		1.7674	3.7737	2.5661	3.1180	2.5164	2.5214	3.0813
H8	2.1602	1.0989	2.7659	2.1692	3.0642	2.5031	1.7674		3.7737	3.1180	2.5661	2.5164	3.0813	2.5214
H9	2.1868	3.5036	1.0958	4.7264	2.5164	2.5164	3.7737	3.7737		1.7764	1.7764	5.6353	4.9100	4.9100
H10	2.1760	2.7980	1.0968	4.2241	2.5214	3.0813	2.5661	3.1180	1.7764		1.7749	4.9100	4.4294	4.7718
H11	2.1760	2.7980	1.0968	4.2241	3.0813	2.5214	3.1180	2.5661	1.7764	1.7749		4.9100	4.7718	4.4294
H12	3.5036	2.1868	4.7264	1.0958	3.7737	3.7737	2.5164	2.5164	5.6353	4.9100	4.9100		1.7764	1.7764
H13	2.7980	2.1760	4.2241	1.0968	2.5661	3.1180	2.5214	3.0813	4.9100	4.4294	4.7718	1.7764		1.7749
H14	2.7980	2.1760	4.2241	1.0968	3.1180	2.5661	3.0813	2.5214	4.9100	4.7718	4.4294	1.7764	1.7749

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.038	C1	C2	H7	109.023
C1	C2	H8	109.023	C1	C3	H9	111.359
C1	C3	H11	110.444	C1	C3	H12	31.139
C2	C1	C3	112.038	C2	C1	H5	109.023
C2	C1	H6	109.023	C2	C4	H10	17.466
C2	C4	H13	110.444	C2	C4	H14	110.444
C3	C1	H5	109.782	C3	C1	H6	109.782
C4	C2	H7	109.782	C4	C2	H8	109.782
H5	C1	H6	107.061	H7	C2	H8	107.061
H9	C3	H11	108.229	H9	C3	H12	142.499
H10	C4	H13	93.550	H10	C4	H14	113.698
H11	C3	H12	93.132	H13	C4	H14	108.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.428
2	C	-0.428
3	C	-0.621
4	C	-0.621
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.209
11	H	0.209
12	H	0.210
13	H	0.209
14	H	0.209

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	-28.243	-0.223	0.000
y	-0.223	-28.445	0.000
z	0.000	0.000	-27.772

Traceless
	x	y	z
x	-0.134	-0.223	0.000
y	-0.223	-0.437	0.000
z	0.000	0.000	0.572

Polar
3z²-r²	1.143
x²-y²	0.202
xy	-0.223
xz	0.000
yz	0.000

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

	x	y	z
x	5.842	0.141	0.000
y	0.141	6.912	0.000
z	0.000	0.000	5.720

<r²> (average value of r²) Å²

<r²>	118.662
(<r²>)^1/2	10.893

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-157.409334
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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3023	31.73
2	A	3136	3010	0.38
3	A	3096	2972	15.94
4	A	3066	2943	16.97
5	A	3059	2937	18.92
6	A	1575	1512	5.68
7	A	1564	1501	4.49
8	A	1542	1480	1.14
9	A	1462	1404	11.09
10	A	1394	1339	0.73
11	A	1350	1295	0.71
12	A	1225	1176	0.00
13	A	1107	1062	0.07
14	A	1019	978	0.44
15	A	857	823	0.66
16	A	812	779	3.00
17	A	332	318	0.11
18	A	266	255	0.02
19	A	109	105	0.01
20	B	3143	3017	52.10
21	B	3138	3012	60.92
22	B	3103	2978	13.80
23	B	3064	2941	18.75
24	B	3057	2935	19.53
25	B	1568	1505	13.35
26	B	1561	1498	16.95
27	B	1542	1481	1.69
28	B	1450	1392	10.76
29	B	1415	1358	0.86
30	B	1331	1278	0.35
31	B	1183	1135	5.06
32	B	1013	972	6.80
33	B	979	940	3.32
34	B	772	741	8.91
35	B	439	422	1.21
36	B	215	206	0.08

Unscaled Zero Point Vibrational Energy (zpe) 29545.9 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 28361.1 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 HSEh1PBE/3-21G*

A	B	C
0.77063	0.12133	0.11377

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

Geometric Data calculated at HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)