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/6-31+G**

	hartrees
Energy at 0K	-158.371486
Energy at 298.15K	-158.382154
HF Energy	-158.371486
Nuclear repulsion energy	130.648932

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/6-31+G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	120	0.01
A_u	233	222	0.00
B_u	263	251	0.00
B_g	267	254	0.00
A_g	432	411	0.00
A_u	737	702	2.48
B_g	812	773	0.00
A_g	858	817	0.00
A_u	962	916	0.95
B_u	985	938	6.45
B_u	1044	994	0.10
A_g	1092	1040	0.00
A_g	1178	1122	0.00
B_g	1210	1152	0.00
A_u	1292	1230	0.38
B_u	1322	1259	1.57
B_g	1335	1271	0.00
A_g	1404	1337	0.00
B_u	1421	1354	8.37
A_g	1422	1354	0.00
A_g	1497	1425	0.00
B_u	1500	1428	2.63
B_g	1511	1439	0.00
A_u	1512	1440	18.06
A_g	1514	1441	0.00
B_u	1518	1446	10.41
A_g	3048	2902	0.00
B_u	3056	2910	42.82
B_u	3063	2917	85.19
A_g	3064	2917	0.00
B_g	3079	2932	0.00
A_u	3101	2952	25.41
B_g	3136	2986	0.00
A_u	3138	2988	103.61
A_g	3146	2996	0.00
B_u	3147	2996	69.23

Unscaled Zero Point Vibrational Energy (zpe) 29211.8 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 27815.5 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 M06-2X/6-31+G**

A	B	C
0.78016	0.12158	0.11410

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

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

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	1.907	0.000
C4	-0.423	-1.907	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	-0.198	2.807	0.000
H10	1.069	1.945	0.884
H11	1.069	1.945	-0.884
H12	0.198	-2.807	0.000
H13	-1.069	-1.945	0.884
H14	-1.069	-1.945	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5281	1.5273	2.5433	1.0978	1.0978	2.1535	2.1535	2.1825	2.1727	2.1727	3.4986	2.8033	2.8033
C2	1.5281		2.5433	1.5273	2.1535	2.1535	1.0978	1.0978	3.4986	2.8033	2.8033	2.1825	2.1727	2.1727
C3	1.5273	2.5433		3.9073	2.1611	2.1611	2.7638	2.7638	1.0936	1.0951	1.0951	4.7195	4.2244	4.2244
C4	2.5433	1.5273	3.9073		2.7638	2.7638	2.1611	2.1611	4.7195	4.2244	4.2244	1.0936	1.0951	1.0951
H5	1.0978	2.1535	2.1611	2.7638		1.7569	2.5027	3.0578	2.5089	2.5210	3.0759	3.7705	2.5740	3.1195
H6	1.0978	2.1535	2.1611	2.7638	1.7569		3.0578	2.5027	2.5089	3.0759	2.5210	3.7705	3.1195	2.5740
H7	2.1535	1.0978	2.7638	2.1611	2.5027	3.0578		1.7569	3.7705	2.5740	3.1195	2.5089	2.5210	3.0759
H8	2.1535	1.0978	2.7638	2.1611	3.0578	2.5027	1.7569		3.7705	3.1195	2.5740	2.5089	3.0759	2.5210
H9	2.1825	3.4986	1.0936	4.7195	2.5089	2.5089	3.7705	3.7705		1.7693	1.7693	5.6278	4.9109	4.9109
H10	2.1727	2.8033	1.0951	4.2244	2.5210	3.0759	2.5740	3.1195	1.7693		1.7678	4.9109	4.4383	4.7774
H11	2.1727	2.8033	1.0951	4.2244	3.0759	2.5210	3.1195	2.5740	1.7693	1.7678		4.9109	4.7774	4.4383
H12	3.4986	2.1825	4.7195	1.0936	3.7705	3.7705	2.5089	2.5089	5.6278	4.9109	4.9109		1.7693	1.7693
H13	2.8033	2.1727	4.2244	1.0951	2.5740	3.1195	2.5210	3.0759	4.9109	4.4383	4.7774	1.7693		1.7678
H14	2.8033	2.1727	4.2244	1.0951	3.1195	2.5740	3.0759	2.5210	4.9109	4.7774	4.4383	1.7693	1.7678

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.689	C1	C2	H7	109.090
C1	C2	H8	109.090	C1	C3	H9	111.686
C1	C3	H11	110.810	C1	C3	H12	30.933
C2	C1	C3	112.689	C2	C1	H5	109.090
C2	C1	H6	109.090	C2	C4	H10	17.307
C2	C4	H13	110.810	C2	C4	H14	110.810
C3	C1	H5	109.734	C3	C1	H6	109.734
C4	C2	H7	109.734	C4	C2	H8	109.734
H5	C1	H6	106.299	H7	C2	H8	106.299
H9	C3	H11	107.873	H9	C3	H12	142.619
H10	C4	H13	94.047	H10	C4	H14	114.099
H11	C3	H12	93.573	H13	C4	H14	107.627

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	C	-0.206
3	C	-0.557
4	C	-0.557
5	H	0.149
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.157
10	H	0.154
11	H	0.154
12	H	0.157
13	H	0.154
14	H	0.154

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	-29.093	-0.409	0.000
y	-0.409	-29.317	0.000
z	0.000	0.000	-28.279

Traceless
	x	y	z
x	-0.295	-0.409	0.000
y	-0.409	-0.631	0.000
z	0.000	0.000	0.926

Polar
3z²-r²	1.853
x²-y²	0.224
xy	-0.409
xz	0.000
yz	0.000

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

	x	y	z
x	6.999	0.241	0.000
y	0.241	8.099	0.000
z	0.000	0.000	6.644

<r²> (average value of r²) Å²

<r²>	118.864
(<r²>)^1/2	10.902

Conformer 2 (Gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-158.370613
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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3000	33.77
2	A	3132	2982	0.60
3	A	3089	2941	27.94
4	A	3060	2913	28.29
5	A	3045	2899	19.11
6	A	1519	1446	0.63
7	A	1509	1437	5.85
8	A	1494	1423	0.16
9	A	1418	1350	6.06
10	A	1384	1317	0.09
11	A	1310	1248	0.31
12	A	1196	1139	0.03
13	A	1107	1054	0.07
14	A	992	945	0.15
15	A	845	804	0.03
16	A	801	763	1.35
17	A	318	303	0.01
18	A	270	257	0.01
19	A	113	107	0.01
20	B	3144	2994	44.00
21	B	3132	2982	77.27
22	B	3093	2945	30.12
23	B	3059	2913	28.09
24	B	3047	2901	34.48
25	B	1512	1439	11.77
26	B	1506	1434	12.99
27	B	1489	1418	0.64
28	B	1423	1355	7.92
29	B	1366	1301	1.03
30	B	1286	1224	0.36
31	B	1154	1099	2.12
32	B	984	937	1.47
33	B	961	915	2.43
34	B	746	710	3.04
35	B	434	413	0.35
36	B	212	202	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29148.4 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 27755.1 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/6-31+G**

A	B	C
0.78016	0.12158	0.11410

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

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

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/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)