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	-158.225832
Energy at 298.15K	-158.236524
HF Energy	-158.225832
Nuclear repulsion energy	130.407420

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	126	121	0.00
A_u	217	208	0.00
B_g	255	244	0.00
B_u	264	253	0.12
A_g	437	418	0.00
A_u	762	729	6.41
B_g	844	807	0.00
A_g	867	829	0.00
A_u	997	954	2.33
B_u	1016	972	12.38
B_u	1056	1010	0.50
A_g	1111	1062	0.00
A_g	1205	1153	0.00
B_g	1246	1192	0.00
A_u	1322	1264	0.01
B_g	1359	1300	0.00
B_u	1365	1306	0.63
A_g	1421	1359	0.00
A_g	1459	1396	0.00
B_u	1459	1396	13.35
A_g	1537	1470	0.00
B_u	1538	1472	3.89
B_g	1544	1477	0.00
A_u	1545	1478	19.54
A_g	1549	1482	0.00
B_u	1558	1490	12.26
A_g	3039	2908	0.00
B_u	3049	2916	54.97
B_u	3056	2923	77.30
A_g	3057	2924	0.00
B_g	3071	2938	0.00
A_u	3097	2963	24.54
B_g	3138	3002	0.00
A_u	3143	3006	115.68
A_g	3146	3010	0.00
B_u	3147	3010	79.27

Unscaled Zero Point Vibrational Energy (zpe) 29500.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 28220.0 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
0.77975	0.12092	0.11353

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	-0.422	0.639	0.000
C2	0.422	-0.639	0.000
C3	0.422	1.912	0.000
C4	-0.422	-1.912	0.000
H5	-1.083	0.632	0.879
H6	-1.083	0.632	-0.879
H7	1.083	-0.632	0.879
H8	1.083	-0.632	-0.879
H9	-0.203	2.811	0.000
H10	1.069	1.954	0.885
H11	1.069	1.954	-0.885
H12	0.203	-2.811	0.000
H13	-1.069	-1.954	0.885
H14	-1.069	-1.954	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5314	1.5283	2.5510	1.0997	1.0997	2.1575	2.1575	2.1836	2.1767	2.1767	3.5063	2.8152	2.8152
C2	1.5314		2.5510	1.5283	2.1575	2.1575	1.0997	1.0997	3.5063	2.8152	2.8152	2.1836	2.1767	2.1767
C3	1.5283	2.5510		3.9169	2.1630	2.1630	2.7720	2.7720	1.0953	1.0967	1.0967	4.7287	4.2378	4.2378
C4	2.5510	1.5283	3.9169		2.7720	2.7720	2.1630	2.1630	4.7287	4.2378	4.2378	1.0953	1.0967	1.0967
H5	1.0997	2.1575	2.1630	2.7720		1.7579	2.5085	3.0631	2.5090	2.5260	3.0808	3.7796	2.5867	3.1308
H6	1.0997	2.1575	2.1630	2.7720	1.7579		3.0631	2.5085	2.5090	3.0808	2.5260	3.7796	3.1308	2.5867
H7	2.1575	1.0997	2.7720	2.1630	2.5085	3.0631		1.7579	3.7796	2.5867	3.1308	2.5090	2.5260	3.0808
H8	2.1575	1.0997	2.7720	2.1630	3.0631	2.5085	1.7579		3.7796	3.1308	2.5867	2.5090	3.0808	2.5260
H9	2.1836	3.5063	1.0953	4.7287	2.5090	2.5090	3.7796	3.7796		1.7709	1.7709	5.6372	4.9238	4.9238
H10	2.1767	2.8152	1.0967	4.2378	2.5260	3.0808	2.5867	3.1308	1.7709		1.7696	4.9238	4.4554	4.7939
H11	2.1767	2.8152	1.0967	4.2378	3.0808	2.5260	3.1308	2.5867	1.7709	1.7696		4.9238	4.7939	4.4554
H12	3.5063	2.1836	4.7287	1.0953	3.7796	3.7796	2.5090	2.5090	5.6372	4.9238	4.9238		1.7709	1.7709
H13	2.8152	2.1767	4.2378	1.0967	2.5867	3.1308	2.5260	3.0808	4.9238	4.4554	4.7939	1.7709		1.7696
H14	2.8152	2.1767	4.2378	1.0967	3.1308	2.5867	3.0808	2.5260	4.9238	4.7939	4.4554	1.7709	1.7696

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.968	C1	C2	H7	109.059
C1	C2	H8	109.059	C1	C3	H9	111.598
C1	C3	H11	110.970	C1	C3	H12	30.901
C2	C1	C3	112.968	C2	C1	H5	109.059
C2	C1	H6	109.059	C2	C4	H10	17.272
C2	C4	H13	110.970	C2	C4	H14	110.970
C3	C1	H5	109.703	C3	C1	H6	109.703
C4	C2	H7	109.703	C4	C2	H8	109.703
H5	C1	H6	106.116	H7	C2	H8	106.116
H9	C3	H11	107.778	H9	C3	H12	142.500
H10	C4	H13	94.247	H10	C4	H14	114.266
H11	C3	H12	93.766	H13	C4	H14	107.574

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.299
2	C	-0.299
3	C	-0.485
4	C	-0.485
5	H	0.154
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.159
10	H	0.158
11	H	0.158
12	H	0.159
13	H	0.158
14	H	0.158

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	-28.278	-0.243	0.000
y	-0.243	-28.465	0.000
z	0.000	0.000	-27.801

Traceless
	x	y	z
x	-0.145	-0.243	0.000
y	-0.243	-0.425	0.000
z	0.000	0.000	0.571

Polar
3z²-r²	1.141
x²-y²	0.187
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	6.153	0.127	0.000
y	0.127	7.173	0.000
z	0.000	0.000	6.034

<r²> (average value of r²) Å²

<r²>	118.917
(<r²>)^1/2	10.905

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-158.224706
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	3154	3017	37.69
2	A	3142	3006	2.72
3	A	3088	2954	27.24
4	A	3061	2928	25.80
5	A	3046	2914	26.35
6	A	1557	1489	2.85
7	A	1549	1482	6.67
8	A	1533	1466	0.04
9	A	1462	1398	7.83
10	A	1401	1340	0.72
11	A	1342	1284	0.56
12	A	1231	1177	0.01
13	A	1136	1086	0.08
14	A	1025	980	0.37
15	A	862	824	0.18
16	A	821	786	2.75
17	A	327	313	0.08
18	A	267	255	0.01
19	A	109	104	0.01
20	B	3149	3012	56.82
21	B	3144	3008	88.20
22	B	3094	2960	30.47
23	B	3059	2926	26.56
24	B	3044	2912	31.43
25	B	1551	1484	15.63
26	B	1544	1477	12.92
27	B	1532	1466	0.82
28	B	1454	1391	10.08
29	B	1417	1356	1.32
30	B	1321	1264	0.32
31	B	1188	1136	4.22
32	B	1004	960	7.51
33	B	1001	958	0.33
34	B	776	742	7.04
35	B	444	425	0.87
36	B	211	201	0.08

Unscaled Zero Point Vibrational Energy (zpe) 29520.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 28239.7 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
0.77975	0.12092	0.11353

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)