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/6-311G**

	hartrees
Energy at 0K	-158.304701
Energy at 298.15K	-158.315331
HF Energy	-158.304701
Nuclear repulsion energy	130.802559

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/6-311G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	121	0.00
A_u	219	210	0.00
B_u	256	246	0.03
B_g	258	248	0.00
A_g	427	410	0.00
A_u	737	708	4.17
B_g	812	779	0.00
A_g	852	818	0.00
A_u	962	924	1.40
B_u	979	941	7.78
B_u	1040	998	0.06
A_g	1089	1046	0.00
A_g	1173	1127	0.00
B_g	1206	1158	0.00
A_u	1289	1238	0.07
B_u	1317	1265	1.29
B_g	1334	1281	0.00
A_g	1397	1341	0.00
A_g	1409	1353	0.00
B_u	1409	1353	8.55
A_g	1484	1425	0.00
B_u	1488	1429	2.38
B_g	1494	1435	0.00
A_u	1496	1436	17.54
A_g	1502	1442	0.00
B_u	1508	1448	11.05
A_g	3024	2905	0.00
B_u	3033	2913	40.46
B_u	3040	2919	88.46
A_g	3040	2920	0.00
B_g	3049	2929	0.00
A_u	3073	2951	22.24
B_g	3110	2987	0.00
A_u	3113	2990	114.13
A_g	3118	2995	0.00
B_u	3119	2995	77.10

Unscaled Zero Point Vibrational Energy (zpe) 28989.2 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 27841.3 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/6-311G**

A	B	C
0.78603	0.12162	0.11422

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.419	0.636	0.000
C2	0.419	-0.636	0.000
C3	0.419	1.907	0.000
C4	-0.419	-1.907	0.000
H5	-1.080	0.631	0.876
H6	-1.080	0.631	-0.876
H7	1.080	-0.631	0.876
H8	1.080	-0.631	-0.876
H9	-0.206	2.803	0.000
H10	1.066	1.952	0.883
H11	1.066	1.952	-0.883
H12	0.206	-2.803	0.000
H13	-1.066	-1.952	0.883
H14	-1.066	-1.952	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5243	1.5223	2.5429	1.0974	1.0974	2.1498	2.1498	2.1776	2.1717	2.1717	3.4961	2.8103	2.8103
C2	1.5243		2.5429	1.5223	2.1498	2.1498	1.0974	1.0974	3.4961	2.8103	2.8103	2.1776	2.1717	2.1717
C3	1.5223	2.5429		3.9044	2.1553	2.1553	2.7643	2.7643	1.0934	1.0948	1.0948	4.7149	4.2280	4.2280
C4	2.5429	1.5223	3.9044		2.7643	2.7643	2.1553	2.1553	4.7149	4.2280	4.2280	1.0934	1.0948	1.0948
H5	1.0974	2.1498	2.1553	2.7643		1.7523	2.5017	3.0543	2.5006	2.5203	3.0733	3.7702	2.5830	3.1249
H6	1.0974	2.1498	2.1553	2.7643	1.7523		3.0543	2.5017	2.5006	3.0733	2.5203	3.7702	3.1249	2.5830
H7	2.1498	1.0974	2.7643	2.1553	2.5017	3.0543		1.7523	3.7702	2.5830	3.1249	2.5006	2.5203	3.0733
H8	2.1498	1.0974	2.7643	2.1553	3.0543	2.5017	1.7523		3.7702	3.1249	2.5830	2.5006	3.0733	2.5203
H9	2.1776	3.4961	1.0934	4.7149	2.5006	2.5006	3.7702	3.7702		1.7665	1.7665	5.6220	4.9128	4.9128
H10	2.1717	2.8103	1.0948	4.2280	2.5203	3.0733	2.5830	3.1249	1.7665		1.7653	4.9128	4.4485	4.7859
H11	2.1717	2.8103	1.0948	4.2280	3.0733	2.5203	3.1249	2.5830	1.7665	1.7653		4.9128	4.7859	4.4485
H12	3.4961	2.1776	4.7149	1.0934	3.7702	3.7702	2.5006	2.5006	5.6220	4.9128	4.9128		1.7665	1.7665
H13	2.8103	2.1717	4.2280	1.0948	2.5830	3.1249	2.5203	3.0733	4.9128	4.4485	4.7859	1.7665		1.7653
H14	2.8103	2.1717	4.2280	1.0948	3.1249	2.5830	3.0733	2.5203	4.9128	4.7859	4.4485	1.7665	1.7653

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.165	C1	C2	H7	109.089
C1	C2	H8	109.089	C1	C3	H9	111.659
C1	C3	H11	111.106	C1	C3	H12	30.848
C2	C1	C3	113.165	C2	C1	H5	109.089
C2	C1	H6	109.089	C2	C4	H10	17.220
C2	C4	H13	111.106	C2	C4	H14	111.106
C3	C1	H5	109.648	C3	C1	H6	109.648
C4	C2	H7	109.648	C4	C2	H8	109.648
H5	C1	H6	105.944	H7	C2	H8	105.944
H9	C3	H11	107.658	H9	C3	H12	142.507
H10	C4	H13	94.423	H10	C4	H14	114.440
H11	C3	H12	93.927	H13	C4	H14	107.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.268
3	C	-0.334
4	C	-0.334
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.118
11	H	0.118
12	H	0.122
13	H	0.118
14	H	0.118

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	-28.687	-0.383	0.000
y	-0.383	-28.983	0.000
z	0.000	0.000	-27.989

Traceless
	x	y	z
x	-0.201	-0.383	0.000
y	-0.383	-0.645	0.000
z	0.000	0.000	0.846

Polar
3z²-r²	1.693
x²-y²	0.296
xy	-0.383
xz	0.000
yz	0.000

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

	x	y	z
x	6.846	0.235	0.000
y	0.235	8.140	0.000
z	0.000	0.000	6.527

<r²> (average value of r²) Å²

<r²>	118.575
(<r²>)^1/2	10.889

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-158.303569
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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3001	36.79
2	A	3114	2991	4.40
3	A	3068	2947	28.16
4	A	3044	2924	27.92
5	A	3029	2909	18.51
6	A	1508	1448	1.31
7	A	1501	1441	6.85
8	A	1483	1424	0.00
9	A	1409	1353	5.85
10	A	1379	1325	0.12
11	A	1314	1262	0.41
12	A	1193	1146	0.03
13	A	1107	1063	0.11
14	A	994	955	0.22
15	A	844	811	0.00
16	A	798	766	2.07
17	A	322	309	0.02
18	A	265	254	0.01
19	A	111	107	0.01
20	B	3121	2997	54.47
21	B	3115	2992	84.97
22	B	3072	2950	27.55
23	B	3042	2922	25.82
24	B	3030	2910	31.09
25	B	1501	1442	12.51
26	B	1494	1435	12.05
27	B	1479	1420	0.68
28	B	1412	1356	8.46
29	B	1366	1312	0.55
30	B	1288	1237	0.33
31	B	1154	1108	2.74
32	B	983	944	1.96
33	B	967	929	3.27
34	B	748	718	4.72
35	B	431	414	0.46
36	B	213	205	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29011.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 27862.8 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 HSEh1PBE/6-311G**

A	B	C
0.78603	0.12162	0.11422

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

Geometric Data calculated at HSEh1PBE/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: HSEh1PBE/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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)