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 B1B95/6-31G*

	hartrees
Energy at 0K	-158.345472
Energy at 298.15K	-158.356074
HF Energy	-158.345472
Nuclear repulsion energy	130.888043

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 B1B95/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	119	0.01
A_u	219	208	0.00
B_u	250	238	0.04
B_g	260	247	0.00
A_g	422	400	0.00
A_u	740	703	4.26
B_g	815	774	0.00
A_g	860	816	0.00
A_u	970	921	1.48
B_u	988	938	7.63
B_u	1049	996	0.15
A_g	1097	1041	0.00
A_g	1185	1125	0.00
B_g	1222	1160	0.00
A_u	1303	1237	0.13
B_u	1332	1265	3.98
B_g	1347	1279	0.00
A_g	1419	1347	0.00
A_g	1438	1365	0.00
B_u	1439	1366	4.93
A_g	1516	1440	0.00
B_u	1521	1444	1.62
B_g	1527	1450	0.00
A_u	1529	1451	14.46
A_g	1535	1458	0.00
B_u	1541	1463	6.76
A_g	3056	2901	0.00
B_u	3065	2909	45.11
B_u	3072	2916	78.52
A_g	3073	2917	0.00
B_g	3085	2929	0.00
A_u	3108	2951	25.95
B_g	3146	2986	0.00
A_u	3149	2989	106.06
A_g	3154	2994	0.00
B_u	3154	2994	73.21

Unscaled Zero Point Vibrational Energy (zpe) 29355.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 27866.9 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 B1B95/6-31G*

A	B	C
0.78603	0.12185	0.11442

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.636	0.000
C2	0.420	-0.636	0.000
C3	0.420	1.905	0.000
C4	-0.420	-1.905	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	-0.205	2.801	0.000
H10	1.066	1.949	0.882
H11	1.066	1.949	-0.882
H12	0.205	-2.801	0.000
H13	-1.066	-1.949	0.882
H14	-1.066	-1.949	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5238	1.5217	2.5404	1.0965	1.0965	2.1493	2.1493	2.1762	2.1704	2.1704	3.4934	2.8069	2.8069
C2	1.5238		2.5404	1.5217	2.1493	2.1493	1.0965	1.0965	3.4934	2.8069	2.8069	2.1762	2.1704	2.1704
C3	1.5217	2.5404		3.9009	2.1539	2.1539	2.7623	2.7623	1.0930	1.0941	1.0941	4.7110	4.2237	4.2237
C4	2.5404	1.5217	3.9009		2.7623	2.7623	2.1539	2.1539	4.7110	4.2237	4.2237	1.0930	1.0941	1.0941
H5	1.0965	2.1493	2.1539	2.7623		1.7512	2.5011	3.0532	2.4988	2.5184	3.0711	3.7678	2.5801	3.1220
H6	1.0965	2.1493	2.1539	2.7623	1.7512		3.0532	2.5011	2.4988	3.0711	2.5184	3.7678	3.1220	2.5801
H7	2.1493	1.0965	2.7623	2.1539	2.5011	3.0532		1.7512	3.7678	2.5801	3.1220	2.4988	2.5184	3.0711
H8	2.1493	1.0965	2.7623	2.1539	3.0532	2.5011	1.7512		3.7678	3.1220	2.5801	2.4988	3.0711	2.5184
H9	2.1762	3.4934	1.0930	4.7110	2.4988	2.4988	3.7678	3.7678		1.7659	1.7659	5.6177	4.9080	4.9080
H10	2.1704	2.8069	1.0941	4.2237	2.5184	3.0711	2.5801	3.1220	1.7659		1.7642	4.9080	4.4433	4.7808
H11	2.1704	2.8069	1.0941	4.2237	3.0711	2.5184	3.1220	2.5801	1.7659	1.7642		4.9080	4.7808	4.4433
H12	3.4934	2.1762	4.7110	1.0930	3.7678	3.7678	2.4988	2.4988	5.6177	4.9080	4.9080		1.7659	1.7659
H13	2.8069	2.1704	4.2237	1.0941	2.5801	3.1220	2.5184	3.0711	4.9080	4.4433	4.7808	1.7659		1.7642
H14	2.8069	2.1704	4.2237	1.0941	3.1220	2.5801	3.0711	2.5184	4.9080	4.7808	4.4433	1.7659	1.7642

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.063	C1	C2	H7	109.136
C1	C2	H8	109.136	C1	C3	H9	111.629
C1	C3	H11	111.088	C1	C3	H12	30.882
C2	C1	C3	113.063	C2	C1	H5	109.136
C2	C1	H6	109.136	C2	C4	H10	17.241
C2	C4	H13	111.088	C2	C4	H14	111.088
C3	C1	H5	109.639	C3	C1	H6	109.639
C4	C2	H7	109.639	C4	C2	H8	109.639
H5	C1	H6	105.980	H7	C2	H8	105.980
H9	C3	H11	107.690	H9	C3	H12	142.510
H10	C4	H13	94.387	H10	C4	H14	114.411
H11	C3	H12	93.887	H13	C4	H14	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.292
2	C	-0.292
3	C	-0.489
4	C	-0.489
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.161
10	H	0.158
11	H	0.158
12	H	0.161
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	-28.104	-0.324	0.000
y	-0.324	-28.446	0.000
z	0.000	0.000	-27.522

Traceless
	x	y	z
x	-0.120	-0.324	0.000
y	-0.324	-0.633	0.000
z	0.000	0.000	0.753

Polar
3z²-r²	1.505
x²-y²	0.342
xy	-0.324
xz	0.000
yz	0.000

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

	x	y	z
x	6.188	0.157	0.000
y	0.157	7.307	0.000
z	0.000	0.000	6.028

<r²> (average value of r²) Å²

<r²>	118.076
(<r²>)^1/2	10.866

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-158.344367
Energy at 298.15K
Nuclear repulsion energy	132.746123

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	2999	33.48
2	A	3148	2988	2.93
3	A	3099	2942	26.66
4	A	3075	2919	25.83
5	A	3060	2905	21.50
6	A	1536	1458	0.35
7	A	1531	1453	5.11
8	A	1515	1438	0.03
9	A	1435	1363	4.03
10	A	1400	1329	0.50
11	A	1328	1260	0.24
12	A	1208	1146	0.04
13	A	1115	1059	0.03
14	A	998	947	0.14
15	A	851	808	0.00
16	A	803	762	1.97
17	A	317	301	0.03
18	A	217	206	0.01
19	A	106	101	0.00
20	B	3156	2996	49.06
21	B	3149	2989	80.52
22	B	3105	2947	30.75
23	B	3074	2918	24.53
24	B	3060	2904	29.77
25	B	1534	1457	8.47
26	B	1526	1449	10.58
27	B	1511	1434	0.38
28	B	1440	1367	7.23
29	B	1385	1315	3.17
30	B	1303	1237	0.60
31	B	1166	1107	3.14
32	B	992	942	1.42
33	B	975	925	3.22
34	B	750	712	4.74
35	B	429	408	0.55
36	B	210	199	0.09

Unscaled Zero Point Vibrational Energy (zpe) 29332.6 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 27845.5 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 B1B95/6-31G*

A	B	C
0.78603	0.12185	0.11442

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

Geometric Data calculated at B1B95/6-31G*

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: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)