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	-158.275836
Energy at 298.15K	-158.286472
HF Energy	-158.275836
Nuclear repulsion energy	130.715677

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	122	0.00
A_u	223	213	0.00
B_u	257	246	0.06
B_g	263	251	0.00
A_g	428	408	0.00
A_u	739	706	4.69
B_g	814	777	0.00
A_g	857	818	0.00
A_u	966	921	1.55
B_u	984	939	8.05
B_u	1045	998	0.12
A_g	1093	1043	0.00
A_g	1180	1126	0.00
B_g	1214	1158	0.00
A_u	1296	1237	0.05
B_u	1323	1263	3.01
B_g	1340	1278	0.00
A_g	1408	1343	0.00
B_u	1424	1359	5.65
A_g	1424	1359	0.00
A_g	1497	1429	0.00
B_u	1501	1432	1.65
B_g	1508	1439	0.00
A_u	1510	1441	14.22
A_g	1516	1447	0.00
B_u	1521	1452	7.01
A_g	3042	2903	0.00
B_u	3050	2911	39.96
B_u	3057	2918	80.37
A_g	3058	2918	0.00
B_g	3074	2933	0.00
A_u	3096	2955	25.52
B_g	3135	2992	0.00
A_u	3138	2994	98.76
A_g	3143	3000	0.00
B_u	3144	3000	68.58

Unscaled Zero Point Vibrational Energy (zpe) 29196.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 27862.5 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
0.78452	0.12150	0.11410

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	0.631	0.877
H6	-1.082	0.631	-0.877
H7	1.082	-0.631	0.877
H8	1.082	-0.631	-0.877
H9	-0.206	2.805	0.000
H10	1.067	1.953	0.883
H11	1.067	1.953	-0.883
H12	0.206	-2.805	0.000
H13	-1.067	-1.953	0.883
H14	-1.067	-1.953	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5254	1.5231	2.5441	1.0984	1.0984	2.1520	2.1520	2.1792	2.1732	2.1732	3.4984	2.8116	2.8116
C2	1.5254		2.5441	1.5231	2.1520	2.1520	1.0984	1.0984	3.4984	2.8116	2.8116	2.1792	2.1732	2.1732
C3	1.5231	2.5441		3.9062	2.1569	2.1569	2.7661	2.7661	1.0943	1.0956	1.0956	4.7176	4.2301	4.2301
C4	2.5441	1.5231	3.9062		2.7661	2.7661	2.1569	2.1569	4.7176	4.2301	4.2301	1.0943	1.0956	1.0956
H5	1.0984	2.1520	2.1569	2.7661		1.7532	2.5050	3.0575	2.5026	2.5227	3.0758	3.7730	2.5843	3.1265
H6	1.0984	2.1520	2.1569	2.7661	1.7532		3.0575	2.5050	2.5026	3.0758	2.5227	3.7730	3.1265	2.5843
H7	2.1520	1.0984	2.7661	2.1569	2.5050	3.0575		1.7532	3.7730	2.5843	3.1265	2.5026	2.5227	3.0758
H8	2.1520	1.0984	2.7661	2.1569	3.0575	2.5050	1.7532		3.7730	3.1265	2.5843	2.5026	3.0758	2.5227
H9	2.1792	3.4984	1.0943	4.7176	2.5026	2.5026	3.7730	3.7730		1.7678	1.7678	5.6257	4.9157	4.9157
H10	2.1732	2.8116	1.0956	4.2301	2.5227	3.0758	2.5843	3.1265	1.7678		1.7661	4.9157	4.4509	4.7885
H11	2.1732	2.8116	1.0956	4.2301	3.0758	2.5227	3.1265	2.5843	1.7678	1.7661		4.9157	4.7885	4.4509
H12	3.4984	2.1792	4.7176	1.0943	3.7730	3.7730	2.5026	2.5026	5.6257	4.9157	4.9157		1.7678	1.7678
H13	2.8116	2.1732	4.2301	1.0956	2.5843	3.1265	2.5227	3.0758	4.9157	4.4509	4.7885	1.7678		1.7661
H14	2.8116	2.1732	4.2301	1.0956	3.1265	2.5843	3.0758	2.5227	4.9157	4.7885	4.4509	1.7678	1.7661

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.135	C1	C2	H7	109.121
C1	C2	H8	109.121	C1	C3	H9	111.678
C1	C3	H11	111.121	C1	C3	H12	30.857
C2	C1	C3	113.135	C2	C1	H5	109.121
C2	C1	H6	109.121	C2	C4	H10	17.223
C2	C4	H13	111.121	C2	C4	H14	111.121
C3	C1	H5	109.660	C3	C1	H6	109.660
C4	C2	H7	109.660	C4	C2	H8	109.660
H5	C1	H6	105.885	H7	C2	H8	105.885
H9	C3	H11	107.655	H9	C3	H12	142.535
H10	C4	H13	94.435	H10	C4	H14	114.446
H11	C3	H12	93.927	H13	C4	H14	107.412

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.230
2	C	-0.230
3	C	-0.390
4	C	-0.390
5	H	0.120
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

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	-28.142	-0.283	0.000
y	-0.283	-28.424	0.000
z	0.000	0.000	-27.620

Traceless
	x	y	z
x	-0.119	-0.283	0.000
y	-0.283	-0.543	0.000
z	0.000	0.000	0.663

Polar
3z²-r²	1.325
x²-y²	0.283
xy	-0.283
xz	0.000
yz	0.000

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

	x	y	z
x	6.309	0.163	0.000
y	0.163	7.469	0.000
z	0.000	0.000	6.135

<r²> (average value of r²) Å²

<r²>	118.385
(<r²>)^1/2	10.880

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-158.274673
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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3006	31.62
2	A	3139	2996	3.80
3	A	3090	2949	25.67
4	A	3062	2922	24.50
5	A	3048	2909	21.95
6	A	1522	1452	1.29
7	A	1515	1446	4.75
8	A	1496	1427	0.01
9	A	1423	1358	4.05
10	A	1390	1326	0.30
11	A	1320	1260	0.33
12	A	1201	1146	0.03
13	A	1111	1060	0.04
14	A	999	954	0.20
15	A	848	810	0.00
16	A	801	764	2.10
17	A	325	310	0.04
18	A	269	256	0.01
19	A	112	107	0.01
20	B	3146	3002	49.19
21	B	3140	2997	74.89
22	B	3095	2954	27.82
23	B	3060	2921	23.59
24	B	3048	2909	29.48
25	B	1515	1446	8.88
26	B	1507	1438	9.89
27	B	1491	1423	0.49
28	B	1426	1361	7.79
29	B	1372	1309	2.11
30	B	1295	1235	0.57
31	B	1161	1108	3.31
32	B	988	943	1.51
33	B	970	926	3.36
34	B	750	716	5.09
35	B	434	414	0.60
36	B	216	206	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29217.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 27882.4 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
0.78452	0.12150	0.11410

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)