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 B3PW91/6-31G*

	hartrees
Energy at 0K	-158.401971
Energy at 298.15K	-158.412582
HF Energy	-158.401971
Nuclear repulsion energy	130.415108

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 B3PW91/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	121	0.00
A_u	220	211	0.00
B_u	256	245	0.06
B_g	260	249	0.00
A_g	424	406	0.00
A_u	741	709	4.74
B_g	818	782	0.00
A_g	854	817	0.00
A_u	971	929	1.53
B_u	988	945	7.97
B_u	1039	994	0.23
A_g	1086	1039	0.00
A_g	1181	1130	0.00
B_g	1220	1167	0.00
A_u	1303	1247	0.07
B_u	1333	1275	3.70
B_g	1346	1288	0.00
A_g	1415	1354	0.00
A_g	1434	1372	0.00
B_u	1436	1374	5.19
A_g	1513	1447	0.00
B_u	1517	1451	1.76
B_g	1524	1458	0.00
A_u	1525	1459	14.44
A_g	1531	1465	0.00
B_u	1537	1470	7.06
A_g	3033	2902	0.00
B_u	3041	2909	47.03
B_u	3050	2918	80.61
A_g	3051	2919	0.00
B_g	3061	2928	0.00
A_u	3083	2950	26.57
B_g	3122	2987	0.00
A_u	3125	2990	110.56
A_g	3128	2993	0.00
B_u	3129	2994	77.21

Unscaled Zero Point Vibrational Energy (zpe) 29210.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27945.3 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 B3PW91/6-31G*

A	B	C
0.78251	0.12076	0.11343

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.639	0.000
C2	0.420	-0.639	0.000
C3	0.420	1.914	0.000
C4	-0.420	-1.914	0.000
H5	-1.083	0.635	0.878
H6	-1.083	0.635	-0.878
H7	1.083	-0.635	0.878
H8	1.083	-0.635	-0.878
H9	-0.209	2.811	0.000
H10	1.068	1.961	0.884
H11	1.068	1.961	-0.884
H12	0.209	-2.811	0.000
H13	-1.068	-1.961	0.884
H14	-1.068	-1.961	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5294	1.5271	2.5523	1.0995	1.0995	2.1567	2.1567	2.1823	2.1784	2.1784	3.5065	2.8216	2.8216
C2	1.5294		2.5523	1.5271	2.1567	2.1567	1.0995	1.0995	3.5065	2.8216	2.8216	2.1823	2.1784	2.1784
C3	1.5271	2.5523		3.9184	2.1597	2.1597	2.7754	2.7754	1.0960	1.0970	1.0970	4.7290	4.2439	4.2439
C4	2.5523	1.5271	3.9184		2.7754	2.7754	2.1597	2.1597	4.7290	4.2439	4.2439	1.0960	1.0970	1.0970
H5	1.0995	2.1567	2.1597	2.7754		1.7555	2.5099	3.0629	2.5037	2.5264	3.0803	3.7829	2.5962	3.1378
H6	1.0995	2.1567	2.1597	2.7754	1.7555		3.0629	2.5099	2.5037	3.0803	2.5264	3.7829	3.1378	2.5962
H7	2.1567	1.0995	2.7754	2.1597	2.5099	3.0629		1.7555	3.7829	2.5962	3.1378	2.5037	2.5264	3.0803
H8	2.1567	1.0995	2.7754	2.1597	3.0629	2.5099	1.7555		3.7829	3.1378	2.5962	2.5037	3.0803	2.5264
H9	2.1823	3.5065	1.0960	4.7290	2.5037	2.5037	3.7829	3.7829		1.7702	1.7702	5.6371	4.9287	4.9287
H10	2.1784	2.8216	1.0970	4.2439	2.5264	3.0803	2.5962	3.1378	1.7702		1.7689	4.9287	4.4661	4.8037
H11	2.1784	2.8216	1.0970	4.2439	3.0803	2.5264	3.1378	2.5962	1.7702	1.7689		4.9287	4.8037	4.4661
H12	3.5065	2.1823	4.7290	1.0960	3.7829	3.7829	2.5037	2.5037	5.6371	4.9287	4.9287		1.7702	1.7702
H13	2.8216	2.1784	4.2439	1.0970	2.5962	3.1378	2.5264	3.0803	4.9287	4.4661	4.8037	1.7702		1.7689
H14	2.8216	2.1784	4.2439	1.0970	3.1378	2.5962	3.0803	2.5264	4.9287	4.8037	4.4661	1.7702	1.7689

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.241	C1	C2	H7	109.152
C1	C2	H8	109.152	C1	C3	H9	111.543
C1	C3	H11	111.173	C1	C3	H12	30.846
C2	C1	C3	113.241	C2	C1	H5	109.152
C2	C1	H6	109.152	C2	C4	H10	17.210
C2	C4	H13	111.173	C2	C4	H14	111.173
C3	C1	H5	109.547	C3	C1	H6	109.547
C4	C2	H7	109.547	C4	C2	H8	109.547
H5	C1	H6	105.942	H7	C2	H8	105.942
H9	C3	H11	107.647	H9	C3	H12	142.389
H10	C4	H13	94.507	H10	C4	H14	114.497
H11	C3	H12	94.007	H13	C4	H14	107.464

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	C	-0.298
3	C	-0.508
4	C	-0.508
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.166
10	H	0.164
11	H	0.164
12	H	0.166
13	H	0.164
14	H	0.164

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	-0.001	-0.003	0.000	0.003

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.080	-0.318	0.000
y	-0.318	-28.440	0.000
z	0.000	0.000	-27.514

Traceless
	x	y	z
x	-0.104	-0.318	0.000
y	-0.318	-0.643	0.000
z	0.000	0.000	0.746

Polar
3z²-r²	1.493
x²-y²	0.359
xy	-0.318
xz	0.000
yz	0.000

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

	x	y	z
x	6.228	0.154	0.000
y	0.154	7.355	0.000
z	0.000	0.000	6.068

<r²> (average value of r²) Å²

<r²>	118.918
(<r²>)^1/2	10.905

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-158.400621
Energy at 298.15K
Nuclear repulsion energy	132.170232

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	3001	38.69
2	A	3124	2989	1.38
3	A	3075	2941	27.58
4	A	3055	2922	25.32
5	A	3038	2906	23.62
6	A	1538	1471	1.57
7	A	1531	1464	4.56
8	A	1511	1446	0.01
9	A	1436	1374	3.57
10	A	1396	1335	0.56
11	A	1327	1269	0.30
12	A	1205	1153	0.04
13	A	1107	1059	0.04
14	A	1004	960	0.25
15	A	845	809	0.03
16	A	802	767	2.11
17	A	322	308	0.05
18	A	267	256	0.01
19	A	111	106	0.01
20	B	3132	2996	51.77
21	B	3126	2990	84.60
22	B	3080	2947	33.48
23	B	3053	2920	25.28
24	B	3036	2905	29.78
25	B	1531	1465	9.45
26	B	1523	1457	9.51
27	B	1508	1443	0.40
28	B	1437	1375	7.23
29	B	1384	1324	3.31
30	B	1301	1245	0.57
31	B	1164	1113	3.23
32	B	984	942	1.12
33	B	976	934	3.74
34	B	752	720	5.10
35	B	432	413	0.58
36	B	215	206	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29231.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 27965.9 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 B3PW91/6-31G*

A	B	C
0.78251	0.12076	0.11343

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

Geometric Data calculated at B3PW91/6-31G*

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: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)