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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-156.564747
Energy at 298.15K	-156.575195
HF Energy	-156.564747
Nuclear repulsion energy	129.532971

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 mPW1PW91/STO-3G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	107	0.00
A_u	213	187	0.00
B_g	249	219	0.00
B_u	270	238	0.31
A_g	443	389	0.00
A_u	795	698	8.73
B_g	890	783	0.00
A_g	935	822	0.00
A_u	1062	933	2.13
B_u	1080	949	8.81
B_u	1138	1000	1.09
A_g	1179	1036	0.00
A_g	1281	1126	0.00
B_g	1335	1173	0.00
A_u	1416	1244	0.14
B_g	1453	1277	0.00
B_u	1458	1281	7.72
A_g	1563	1374	0.00
B_u	1593	1400	0.89
A_g	1596	1403	0.00
A_g	1682	1478	0.00
B_u	1694	1489	0.88
A_u	1702	1496	7.71
B_g	1703	1496	0.00
A_g	1712	1504	0.00
B_u	1715	1507	4.76
A_g	3357	2950	0.00
B_u	3357	2951	5.08
A_g	3383	2973	0.00
B_u	3391	2981	8.66
B_g	3486	3064	0.00
A_u	3501	3077	3.64
A_g	3531	3104	0.00
B_u	3531	3104	3.39
B_g	3532	3104	0.00
A_u	3533	3105	6.09

Unscaled Zero Point Vibrational Energy (zpe) 32440.0 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 28511.5 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 mPW1PW91/STO-3G

A	B	C
0.76587	0.11920	0.11183

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.644	0.000
C2	0.431	-0.644	0.000
C3	0.431	1.927	0.000
C4	-0.431	-1.927	0.000
H5	-1.085	0.643	0.886
H6	-1.085	0.643	-0.886
H7	1.085	-0.643	0.886
H8	1.085	-0.643	-0.886
H9	-0.206	2.822	0.000
H10	1.074	1.963	0.889
H11	1.074	1.963	-0.889
H12	0.206	-2.822	0.000
H13	-1.074	-1.963	0.889
H14	-1.074	-1.963	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5501	1.5451	2.5719	1.1009	1.1009	2.1764	2.1764	2.1888	2.1889	2.1889	3.5241	2.8290	2.8290
C2	1.5501		2.5719	1.5451	2.1764	2.1764	1.1009	1.1009	3.5241	2.8290	2.8290	2.1888	2.1889	2.1889
C3	1.5451	2.5719		3.9498	2.1748	2.1748	2.7961	2.7961	1.0977	1.0976	1.0976	4.7544	4.2648	4.2648
C4	2.5719	1.5451	3.9498		2.7961	2.7961	2.1748	2.1748	4.7544	4.2648	4.2648	1.0977	1.0976	1.0976
H5	1.1009	2.1764	2.1748	2.7961		1.7710	2.5216	3.0813	2.5107	2.5301	3.0902	3.8016	2.6060	3.1527
H6	1.1009	2.1764	2.1748	2.7961	1.7710		3.0813	2.5216	2.5107	3.0902	2.5301	3.8016	3.1527	2.6060
H7	2.1764	1.1009	2.7961	2.1748	2.5216	3.0813		1.7710	3.8016	2.6060	3.1527	2.5107	2.5301	3.0902
H8	2.1764	1.1009	2.7961	2.1748	3.0813	2.5216	1.7710		3.8016	3.1527	2.6060	2.5107	3.0902	2.5301
H9	2.1888	3.5241	1.0977	4.7544	2.5107	2.5107	3.8016	3.8016		1.7789	1.7789	5.6584	4.9435	4.9435
H10	2.1889	2.8290	1.0976	4.2648	2.5301	3.0902	2.6060	3.1527	1.7789		1.7776	4.9435	4.4751	4.8152
H11	2.1889	2.8290	1.0976	4.2648	3.0902	2.5301	3.1527	2.6060	1.7789	1.7776		4.9435	4.8152	4.4751
H12	3.5241	2.1888	4.7544	1.0977	3.8016	3.8016	2.5107	2.5107	5.6584	4.9435	4.9435		1.7789	1.7789
H13	2.8290	2.1889	4.2648	1.0976	2.6060	3.1527	2.5301	3.0902	4.9435	4.4751	4.8152	1.7789		1.7776
H14	2.8290	2.1889	4.2648	1.0976	3.1527	2.6060	3.0902	2.5301	4.9435	4.8152	4.4751	1.7789	1.7776

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.387	C1	C2	H7	109.195
C1	C2	H8	109.195	C1	C3	H9	110.693
C1	C3	H11	110.704	C1	C3	H12	31.160
C2	C1	C3	112.387	C2	C1	H5	109.195
C2	C1	H6	109.195	C2	C4	H10	17.446
C2	C4	H13	110.704	C2	C4	H14	110.704
C3	C1	H5	109.412	C3	C1	H6	109.412
C4	C2	H7	109.412	C4	C2	H8	109.412
H5	C1	H6	107.097	H7	C2	H8	107.097
H9	C3	H11	108.250	H9	C3	H12	141.853
H10	C4	H13	93.875	H10	C4	H14	113.897
H11	C3	H12	93.452	H13	C4	H14	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	-0.136
3	C	-0.231
4	C	-0.231
5	H	0.071
6	H	0.071
7	H	0.071
8	H	0.071
9	H	0.076
10	H	0.075
11	H	0.075
12	H	0.076
13	H	0.075
14	H	0.075

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	-26.230	-0.191	0.000
y	-0.191	-26.603	0.000
z	0.000	0.000	-25.897

Traceless
	x	y	z
x	0.020	-0.191	0.000
y	-0.191	-0.540	0.000
z	0.000	0.000	0.520

Polar
3z²-r²	1.039
x²-y²	0.374
xy	-0.191
xz	0.000
yz	0.000

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

	x	y	z
x	3.072	0.052	0.000
y	0.052	3.589	0.000
z	0.000	0.000	3.045

<r²> (average value of r²) Å²

<r²>	119.092
(<r²>)^1/2	10.913

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-156.563627
Energy at 298.15K
Nuclear repulsion energy	131.319891

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3110	1.86
2	A	3531	3103	0.03
3	A	3488	3066	1.38
4	A	3385	2975	4.67
5	A	3361	2954	2.12
6	A	1715	1507	0.03
7	A	1708	1501	3.30
8	A	1688	1483	0.00
9	A	1596	1403	1.08
10	A	1543	1357	0.23
11	A	1434	1260	0.50
12	A	1317	1158	0.07
13	A	1202	1057	0.12
14	A	1099	966	0.38
15	A	925	813	0.06
16	A	869	764	3.59
17	A	327	287	0.17
18	A	253	222	0.02
19	A	106	93	0.00
20	B	3537	3109	3.10
21	B	3531	3103	3.60
22	B	3496	3072	3.14
23	B	3384	2975	3.98
24	B	3360	2953	2.29
25	B	1710	1503	4.93
26	B	1701	1495	5.24
27	B	1682	1478	0.17
28	B	1596	1403	2.16
29	B	1519	1335	8.17
30	B	1413	1242	0.67
31	B	1267	1113	3.99
32	B	1076	945	0.38
33	B	1069	940	6.01
34	B	822	722	7.88
35	B	453	398	0.93
36	B	207	182	0.03

Unscaled Zero Point Vibrational Energy (zpe) 32453.0 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 28523.0 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 mPW1PW91/STO-3G

A	B	C
0.76587	0.11920	0.11183

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

Geometric Data calculated at mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)