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 mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-158.433327
Energy at 298.15K	-158.443948
HF Energy	-158.433327
Nuclear repulsion energy	130.758344

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 mPW1PW91/6-31G(2df,p)

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	127	121	0.01
A_u	220	210	0.00
B_u	254	242	0.07
B_g	260	248	0.00
A_g	424	405	0.00
A_u	735	702	4.39
B_g	810	774	0.00
A_g	853	815	0.00
A_u	962	918	1.33
B_u	980	936	6.51
B_u	1040	993	0.01
A_g	1090	1040	0.00
A_g	1177	1123	0.00
B_g	1213	1158	0.00
A_u	1293	1235	0.05
B_u	1322	1262	4.15
B_g	1337	1276	0.00
A_g	1402	1338	0.00
A_g	1412	1348	0.00
B_u	1413	1349	4.07
A_g	1488	1420	0.00
B_u	1492	1425	1.48
B_g	1500	1432	0.00
A_u	1502	1434	12.56
A_g	1507	1439	0.00
B_u	1513	1445	5.91
A_g	3039	2902	0.00
B_u	3048	2910	37.33
B_u	3055	2916	77.97
A_g	3055	2917	0.00
B_g	3069	2930	0.00
A_u	3092	2952	21.90
B_g	3131	2989	0.00
A_u	3134	2992	92.86
A_g	3138	2996	0.00
B_u	3139	2997	64.95

Unscaled Zero Point Vibrational Energy (zpe) 29112.3 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 27793.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.78545	0.12150	0.11409

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

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	1.908	0.000
C4	-0.420	-1.908	0.000
H5	-1.081	0.632	0.875
H6	-1.081	0.632	-0.875
H7	1.081	-0.632	0.875
H8	1.081	-0.632	-0.875
H9	-0.206	2.804	0.000
H10	1.066	1.954	0.882
H11	1.066	1.954	-0.882
H12	0.206	-2.804	0.000
H13	-1.066	-1.954	0.882
H14	-1.066	-1.954	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5254	1.5235	2.5444	1.0969	1.0969	2.1513	2.1513	2.1776	2.1727	2.1727	3.4969	2.8116	2.8116
C2	1.5254		2.5444	1.5235	2.1513	2.1513	1.0969	1.0969	3.4969	2.8116	2.8116	2.1776	2.1727	2.1727
C3	1.5235	2.5444		3.9068	2.1557	2.1557	2.7663	2.7663	1.0931	1.0943	1.0943	4.7163	4.2304	4.2304
C4	2.5444	1.5235	3.9068		2.7663	2.7663	2.1557	2.1557	4.7163	4.2304	4.2304	1.0931	1.0943	1.0943
H5	1.0969	2.1513	2.1557	2.7663		1.7507	2.5042	3.0555	2.4998	2.5213	3.0733	3.7717	2.5855	3.1263
H6	1.0969	2.1513	2.1557	2.7663	1.7507		3.0555	2.5042	2.4998	3.0733	2.5213	3.7717	3.1263	2.5855
H7	2.1513	1.0969	2.7663	2.1557	2.5042	3.0555		1.7507	3.7717	2.5855	3.1263	2.4998	2.5213	3.0733
H8	2.1513	1.0969	2.7663	2.1557	3.0555	2.5042	1.7507		3.7717	3.1263	2.5855	2.4998	3.0733	2.5213
H9	2.1776	3.4969	1.0931	4.7163	2.4998	2.4998	3.7717	3.7717		1.7660	1.7660	5.6226	4.9143	4.9143
H10	2.1727	2.8116	1.0943	4.2304	2.5213	3.0733	2.5855	3.1263	1.7660		1.7642	4.9143	4.4511	4.7880
H11	2.1727	2.8116	1.0943	4.2304	3.0733	2.5213	3.1263	2.5855	1.7660	1.7642		4.9143	4.7880	4.4511
H12	3.4969	2.1776	4.7163	1.0931	3.7717	3.7717	2.4998	2.4998	5.6226	4.9143	4.9143		1.7660	1.7660
H13	2.8116	2.1727	4.2304	1.0943	2.5855	3.1263	2.5213	3.0733	4.9143	4.4511	4.7880	1.7660		1.7642
H14	2.8116	2.1727	4.2304	1.0943	3.1263	2.5855	3.0733	2.5213	4.9143	4.7880	4.4511	1.7660	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	113.131	C1	C2	H7	109.157
C1	C2	H8	109.157	C1	C3	H9	111.604
C1	C3	H11	111.130	C1	C3	H12	30.858
C2	C1	C3	113.131	C2	C1	H5	109.157
C2	C1	H6	109.157	C2	C4	H10	17.222
C2	C4	H13	111.130	C2	C4	H14	111.130
C3	C1	H5	109.629	C3	C1	H6	109.629
C4	C2	H7	109.629	C4	C2	H8	109.629
H5	C1	H6	105.879	H7	C2	H8	105.879
H9	C3	H11	107.677	H9	C3	H12	142.462
H10	C4	H13	94.450	H10	C4	H14	114.441
H11	C3	H12	93.941	H13	C4	H14	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.214
2	C	-0.214
3	C	-0.448
4	C	-0.448
5	H	0.123
6	H	0.123
7	H	0.123
8	H	0.123
9	H	0.138
10	H	0.139
11	H	0.139
12	H	0.138
13	H	0.139
14	H	0.139

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	-27.949	-0.356	0.000
y	-0.356	-28.412	0.000
z	0.000	0.000	-27.337

Traceless
	x	y	z
x	-0.074	-0.356	0.000
y	-0.356	-0.769	0.000
z	0.000	0.000	0.843

Polar
3z²-r²	1.687
x²-y²	0.463
xy	-0.356
xz	0.000
yz	0.000

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

	x	y	z
x	6.393	0.205	0.000
y	0.205	7.652	0.000
z	0.000	0.000	6.160

<r²> (average value of r²) Å²

<r²>	118.262
(<r²>)^1/2	10.875

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-158.431993
Energy at 298.15K
Nuclear repulsion energy	132.515285

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3003	31.99
2	A	3134	2992	2.23
3	A	3085	2945	24.12
4	A	3059	2920	23.60
5	A	3045	2907	20.53
6	A	1514	1445	1.30
7	A	1507	1438	4.09
8	A	1487	1420	0.01
9	A	1413	1349	3.06
10	A	1383	1321	0.58
11	A	1317	1257	0.23
12	A	1199	1144	0.04
13	A	1108	1058	0.07
14	A	995	950	0.22
15	A	845	806	0.00
16	A	797	761	1.87
17	A	320	306	0.06
18	A	266	254	0.01
19	A	109	104	0.00
20	B	3141	2999	44.59
21	B	3135	2993	70.66
22	B	3090	2950	26.18
23	B	3057	2919	23.02
24	B	3044	2906	27.35
25	B	1507	1438	7.82
26	B	1499	1431	8.39
27	B	1483	1416	0.30
28	B	1415	1351	7.13
29	B	1370	1308	2.58
30	B	1292	1233	0.60
31	B	1158	1106	2.64
32	B	984	940	1.64
33	B	967	923	2.61
34	B	746	713	4.49
35	B	428	409	0.54
36	B	212	202	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29126.9 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 27807.4 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.78545	0.12150	0.11409

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)