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 M06-2X/6-31G**

	hartrees
Energy at 0K	-158.368297
Energy at 298.15K	-158.378980
HF Energy	-158.368297
Nuclear repulsion energy	130.727733

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 M06-2X/6-31G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	128	121	0.01
A_u	236	224	0.00
B_u	263	250	0.04
B_g	271	258	0.00
A_g	432	410	0.00
A_u	739	702	3.08
B_g	814	773	0.00
A_g	861	819	0.00
A_u	966	918	1.14
B_u	988	939	6.66
B_u	1049	997	0.17
A_g	1095	1041	0.00
A_g	1184	1125	0.00
B_g	1216	1155	0.00
A_u	1298	1234	0.19
B_u	1327	1262	3.11
B_g	1342	1275	0.00
A_g	1412	1342	0.00
B_u	1430	1359	4.89
A_g	1431	1360	0.00
A_g	1504	1429	0.00
B_u	1508	1433	1.53
B_g	1520	1444	0.00
A_u	1521	1446	13.23
A_g	1523	1448	0.00
B_u	1528	1452	5.57
A_g	3054	2903	0.00
B_u	3063	2911	34.15
A_g	3071	2919	0.00
B_u	3071	2919	73.35
B_g	3088	2935	0.00
A_u	3109	2954	24.79
B_g	3145	2989	0.00
A_u	3148	2992	94.82
A_g	3156	2999	0.00
B_u	3156	3000	63.75

Unscaled Zero Point Vibrational Energy (zpe) 29322.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 27867.8 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 M06-2X/6-31G**

A	B	C
0.78054	0.12178	0.11427

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.636	0.000
C2	0.423	-0.636	0.000
C3	0.423	1.906	0.000
C4	-0.423	-1.906	0.000
H5	-1.082	0.629	0.878
H6	-1.082	0.629	-0.878
H7	1.082	-0.629	0.878
H8	1.082	-0.629	-0.878
H9	-0.197	2.805	0.000
H10	1.069	1.943	0.883
H11	1.069	1.943	-0.883
H12	0.197	-2.805	0.000
H13	-1.069	-1.943	0.883
H14	-1.069	-1.943	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5275	1.5262	2.5413	1.0973	1.0973	2.1528	2.1528	2.1814	2.1713	2.1713	3.4965	2.8008	2.8008
C2	1.5275		2.5413	1.5262	2.1528	2.1528	1.0973	1.0973	3.4965	2.8008	2.8008	2.1814	2.1713	2.1713
C3	1.5262	2.5413		3.9041	2.1604	2.1604	2.7615	2.7615	1.0930	1.0946	1.0946	4.7164	4.2209	4.2209
C4	2.5413	1.5262	3.9041		2.7615	2.7615	2.1604	2.1604	4.7164	4.2209	4.2209	1.0930	1.0946	1.0946
H5	1.0973	2.1528	2.1604	2.7615		1.7552	2.5026	3.0568	2.5083	2.5206	3.0747	3.7680	2.5712	3.1163
H6	1.0973	2.1528	2.1604	2.7615	1.7552		3.0568	2.5026	2.5083	3.0747	2.5206	3.7680	3.1163	2.5712
H7	2.1528	1.0973	2.7615	2.1604	2.5026	3.0568		1.7552	3.7680	2.5712	3.1163	2.5083	2.5206	3.0747
H8	2.1528	1.0973	2.7615	2.1604	3.0568	2.5026	1.7552		3.7680	3.1163	2.5712	2.5083	3.0747	2.5206
H9	2.1814	3.4965	1.0930	4.7164	2.5083	2.5083	3.7680	3.7680		1.7684	1.7684	5.6245	4.9074	4.9074
H10	2.1713	2.8008	1.0946	4.2209	2.5206	3.0747	2.5712	3.1163	1.7684		1.7663	4.9074	4.4346	4.7734
H11	2.1713	2.8008	1.0946	4.2209	3.0747	2.5206	3.1163	2.5712	1.7684	1.7663		4.9074	4.7734	4.4346
H12	3.4965	2.1814	4.7164	1.0930	3.7680	3.7680	2.5083	2.5083	5.6245	4.9074	4.9074		1.7684	1.7684
H13	2.8008	2.1713	4.2209	1.0946	2.5712	3.1163	2.5206	3.0747	4.9074	4.4346	4.7734	1.7684		1.7663
H14	2.8008	2.1713	4.2209	1.0946	3.1163	2.5712	3.0747	2.5206	4.9074	4.7734	4.4346	1.7684	1.7663

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.651	C1	C2	H7	109.103
C1	C2	H8	109.103	C1	C3	H9	111.714
C1	C3	H11	110.813	C1	C3	H12	30.943
C2	C1	C3	112.651	C2	C1	H5	109.103
C2	C1	H6	109.103	C2	C4	H10	17.311
C2	C4	H13	110.813	C2	C4	H14	110.813
C3	C1	H5	109.780	C3	C1	H6	109.780
C4	C2	H7	109.780	C4	C2	H8	109.780
H5	C1	H6	106.215	H7	C2	H8	106.215
H9	C3	H11	107.881	H9	C3	H12	142.657
H10	C4	H13	94.045	H10	C4	H14	114.090
H11	C3	H12	93.558	H13	C4	H14	107.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.212
3	C	-0.362
4	C	-0.362
5	H	0.110
6	H	0.110
7	H	0.110
8	H	0.110
9	H	0.120
10	H	0.118
11	H	0.118
12	H	0.120
13	H	0.118
14	H	0.118

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	-28.407	-0.296	0.000
y	-0.296	-28.628	0.000
z	0.000	0.000	-27.840

Traceless
	x	y	z
x	-0.173	-0.296	0.000
y	-0.296	-0.504	0.000
z	0.000	0.000	0.677

Polar
3z²-r²	1.355
x²-y²	0.221
xy	-0.296
xz	0.000
yz	0.000

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

	x	y	z
x	6.320	0.149	0.000
y	0.149	7.434	0.000
z	0.000	0.000	6.213

<r²> (average value of r²) Å²

<r²>	118.344
(<r²>)^1/2	10.879

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-158.367503
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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3002	30.74
2	A	3141	2985	0.75
3	A	3097	2943	24.95
4	A	3067	2915	23.20
5	A	3052	2901	16.77
6	A	1528	1452	0.54
7	A	1519	1444	3.80
8	A	1502	1428	0.12
9	A	1426	1355	3.90
10	A	1392	1323	0.31
11	A	1317	1251	0.26
12	A	1202	1142	0.02
13	A	1110	1055	0.02
14	A	995	946	0.14
15	A	848	806	0.02
16	A	803	763	1.31
17	A	319	303	0.03
18	A	273	259	0.01
19	A	113	107	0.00
20	B	3153	2996	42.92
21	B	3142	2986	69.36
22	B	3101	2948	27.77
23	B	3066	2914	22.31
24	B	3054	2903	28.57
25	B	1520	1445	8.00
26	B	1513	1438	9.55
27	B	1496	1422	0.35
28	B	1431	1360	6.52
29	B	1372	1304	2.30
30	B	1293	1229	0.56
31	B	1160	1102	2.70
32	B	988	939	1.07
33	B	964	917	2.55
34	B	747	710	3.52
35	B	435	413	0.47
36	B	215	204	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29255.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 27804.6 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 M06-2X/6-31G**

A	B	C
0.78054	0.12178	0.11427

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

Geometric Data calculated at M06-2X/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: M06-2X/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: M06-2X/6-31G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)