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/6-31G*

	hartrees
Energy at 0K	-158.262582
Energy at 298.15K	-158.273218
HF Energy	-158.262582
Nuclear repulsion energy	130.668422

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/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	128	121	0.01
A_u	223	212	0.00
B_u	258	245	0.06
B_g	263	250	0.00
A_g	428	407	0.00
A_u	743	707	4.63
B_g	819	779	0.00
A_g	861	818	0.00
A_u	972	925	1.55
B_u	990	941	8.08
B_u	1050	998	0.17
A_g	1097	1043	0.00
A_g	1187	1129	0.00
B_g	1223	1163	0.00
A_u	1306	1242	0.07
B_u	1335	1270	3.10
B_g	1349	1283	0.00
A_g	1420	1351	0.00
A_g	1438	1367	0.00
B_u	1439	1369	6.03
A_g	1514	1440	0.00
B_u	1518	1444	1.81
B_g	1526	1451	0.00
A_u	1527	1453	15.13
A_g	1533	1458	0.00
B_u	1539	1464	7.51
A_g	3046	2897	0.00
B_u	3054	2904	44.19
B_u	3063	2913	78.62
A_g	3063	2913	0.00
B_g	3075	2924	0.00
A_u	3098	2946	25.75
B_g	3137	2983	0.00
A_u	3140	2986	104.47
A_g	3144	2990	0.00
B_u	3145	2991	72.52

Unscaled Zero Point Vibrational Energy (zpe) 29326.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 27889.0 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 HSEh1PBE/6-31G*

A	B	C
0.78332	0.12148	0.11407

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.637	0.000
C2	0.420	-0.637	0.000
C3	0.420	1.907	0.000
C4	-0.420	-1.907	0.000
H5	-1.082	0.632	0.878
H6	-1.082	0.632	-0.878
H7	1.082	-0.632	0.878
H8	1.082	-0.632	-0.878
H9	-0.206	2.806	0.000
H10	1.067	1.953	0.884
H11	1.067	1.953	-0.884
H12	0.206	-2.806	0.000
H13	-1.067	-1.953	0.884
H14	-1.067	-1.953	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5257	1.5236	2.5441	1.0991	1.0991	2.1530	2.1530	2.1798	2.1741	2.1741	3.4992	2.8117	2.8117
C2	1.5257		2.5441	1.5236	2.1530	2.1530	1.0991	1.0991	3.4992	2.8117	2.8117	2.1798	2.1741	2.1741
C3	1.5236	2.5441		3.9064	2.1576	2.1576	2.7667	2.7667	1.0953	1.0965	1.0965	4.7183	4.2304	4.2304
C4	2.5441	1.5236	3.9064		2.7667	2.7667	2.1576	2.1576	4.7183	4.2304	4.2304	1.0953	1.0965	1.0965
H5	1.0991	2.1530	2.1576	2.7667		1.7550	2.5058	3.0593	2.5031	2.5232	3.0772	3.7744	2.5843	3.1276
H6	1.0991	2.1530	2.1576	2.7667	1.7550		3.0593	2.5058	2.5031	3.0772	2.5232	3.7744	3.1276	2.5843
H7	2.1530	1.0991	2.7667	2.1576	2.5058	3.0593		1.7550	3.7744	2.5843	3.1276	2.5031	2.5232	3.0772
H8	2.1530	1.0991	2.7667	2.1576	3.0593	2.5058	1.7550		3.7744	3.1276	2.5843	2.5031	3.0772	2.5232
H9	2.1798	3.4992	1.0953	4.7183	2.5031	2.5031	3.7744	3.7744		1.7696	1.7696	5.6271	4.9162	4.9162
H10	2.1741	2.8117	1.0965	4.2304	2.5232	3.0772	2.5843	3.1276	1.7696		1.7680	4.9162	4.4510	4.7893
H11	2.1741	2.8117	1.0965	4.2304	3.0772	2.5232	3.1276	2.5843	1.7696	1.7680		4.9162	4.7893	4.4510
H12	3.4992	2.1798	4.7183	1.0953	3.7744	3.7744	2.5031	2.5031	5.6271	4.9162	4.9162		1.7696	1.7696
H13	2.8117	2.1741	4.2304	1.0965	2.5843	3.1276	2.5232	3.0772	4.9162	4.4510	4.7893	1.7696		1.7680
H14	2.8117	2.1741	4.2304	1.0965	3.1276	2.5843	3.0772	2.5232	4.9162	4.7893	4.4510	1.7696	1.7680

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.093	C1	C2	H7	109.136
C1	C2	H8	109.136	C1	C3	H9	111.635
C1	C3	H11	111.104	C1	C3	H12	30.880
C2	C1	C3	113.093	C2	C1	H5	109.136
C2	C1	H6	109.136	C2	C4	H10	17.235
C2	C4	H13	111.104	C2	C4	H14	111.104
C3	C1	H5	109.639	C3	C1	H6	109.639
C4	C2	H7	109.639	C4	C2	H8	109.639
H5	C1	H6	105.946	H7	C2	H8	105.946
H9	C3	H11	107.679	H9	C3	H12	142.515
H10	C4	H13	94.405	H10	C4	H14	114.439
H11	C3	H12	93.902	H13	C4	H14	107.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.303
3	C	-0.513
4	C	-0.513
5	H	0.158
6	H	0.158
7	H	0.158
8	H	0.158
9	H	0.168
10	H	0.166
11	H	0.166
12	H	0.168
13	H	0.166
14	H	0.166

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	-28.167	-0.322	0.000
y	-0.322	-28.511	0.000
z	0.000	0.000	-27.588

Traceless
	x	y	z
x	-0.117	-0.322	0.000
y	-0.322	-0.634	0.000
z	0.000	0.000	0.751

Polar
3z²-r²	1.502
x²-y²	0.344
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	6.206	0.153	0.000
y	0.153	7.320	0.000
z	0.000	0.000	6.046

<r²> (average value of r²) Å²

<r²>	118.436
(<r²>)^1/2	10.883

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-158.261401
Energy at 298.15K
Nuclear repulsion energy	132.476086

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	2997	34.10
2	A	3141	2987	3.17
3	A	3091	2940	27.09
4	A	3067	2917	24.90
5	A	3052	2902	21.91
6	A	1540	1465	1.43
7	A	1533	1458	4.93
8	A	1513	1439	0.01
9	A	1439	1368	4.17
10	A	1401	1332	0.39
11	A	1330	1265	0.33
12	A	1210	1151	0.03
13	A	1116	1061	0.03
14	A	1006	957	0.21
15	A	852	810	0.00
16	A	805	766	2.11
17	A	325	309	0.04
18	A	271	258	0.01
19	A	111	106	0.01
20	B	3147	2993	51.57
21	B	3142	2988	79.52
22	B	3096	2944	29.72
23	B	3066	2915	23.56
24	B	3051	2902	29.64
25	B	1533	1458	9.79
26	B	1525	1450	10.29
27	B	1509	1435	0.44
28	B	1441	1370	7.80
29	B	1386	1318	2.50
30	B	1304	1240	0.56
31	B	1168	1111	3.28
32	B	993	944	1.37
33	B	977	929	3.47
34	B	754	717	5.07
35	B	434	413	0.59
36	B	216	205	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29347.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 27909.4 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/6-31G*

A	B	C
0.78332	0.12148	0.11407

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

Geometric Data calculated at HSEh1PBE/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: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)