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/3-21G*

	hartrees
Energy at 0K	-157.504268
Energy at 298.15K	-157.515236
HF Energy	-157.504268
Nuclear repulsion energy	130.159048

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3012	0.00
2	A_g	3103	2939	0.00
3	A_g	3097	2934	0.00
4	A_g	1580	1497	0.00
5	A_g	1560	1478	0.00
6	A_g	1478	1400	0.00
7	A_g	1428	1353	0.00
8	A_g	1207	1144	0.00
9	A_g	1076	1020	0.00
10	A_g	866	820	0.00
11	A_g	442	419	0.00
12	A_u	3175	3007	78.28
13	A_u	3144	2978	2.74
14	A_u	1582	1498	19.94
15	A_u	1346	1275	0.01
16	A_u	1029	975	2.59
17	A_u	781	740	6.38
18	A_u	299	284	0.00
19	A_u	151	143	0.00
20	B_g	3168	3001	0.00
21	B_g	3124	2959	0.00
22	B_g	1580	1497	0.00
23	B_g	1388	1315	0.00
24	B_g	1252	1186	0.00
25	B_g	866	820	0.00
26	B_g	320	303	0.00
27	B_u	3180	3012	48.51
28	B_u	3109	2945	56.13
29	B_u	3101	2938	17.44
30	B_u	1583	1499	13.87
31	B_u	1565	1483	2.44
32	B_u	1477	1399	14.81
33	B_u	1382	1309	0.13
34	B_u	1053	998	11.27
35	B_u	1009	956	4.29
36	B_u	280	265	0.17

Unscaled Zero Point Vibrational Energy (zpe) 29981.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 28398.3 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 M06-2X/3-21G*

A	B	C
0.76676	0.12101	0.11340

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.432	0.638	0.000
C2	-0.432	-0.638	0.000
C3	-0.432	1.913	0.000
C4	0.432	-1.913	0.000
H5	1.083	0.629	0.884
H6	1.083	0.629	-0.884
H7	-1.083	-0.629	0.884
H8	-1.083	-0.629	-0.884
H9	0.187	2.815	0.000
H10	-0.187	-2.815	0.000
H11	-1.075	1.935	-0.887
H12	-1.075	1.935	0.887
H13	1.075	-1.935	-0.887
H14	1.075	-1.935	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5411	1.5407	2.5504	1.0973	1.0973	2.1639	2.1639	2.1909	3.5076	2.1775	2.1775	2.7959	2.7959
C2	1.5411		2.5504	1.5407	2.1639	2.1639	1.0973	1.0973	3.5076	2.1909	2.7959	2.7959	2.1775	2.1775
C3	1.5407	2.5504		3.9220	2.1738	2.1738	2.7685	2.7685	1.0943	4.7339	1.0955	1.0955	4.2264	4.2264
C4	2.5504	1.5407	3.9220		2.7685	2.7685	2.1738	2.1738	4.7339	1.0943	4.2264	4.2264	1.0955	1.0955
H5	1.0973	2.1639	2.1738	2.7685		1.7672	2.5050	3.0656	2.5221	3.7754	3.0817	2.5223	3.1158	2.5638
H6	1.0973	2.1639	2.1738	2.7685	1.7672		3.0656	2.5050	2.5221	3.7754	2.5223	3.0817	2.5638	3.1158
H7	2.1639	1.0973	2.7685	2.1738	2.5050	3.0656		1.7672	3.7754	2.5221	3.1158	2.5638	3.0817	2.5223
H8	2.1639	1.0973	2.7685	2.1738	3.0656	2.5050	1.7672		3.7754	2.5221	2.5638	3.1158	2.5223	3.0817
H9	2.1909	3.5076	1.0943	4.7339	2.5221	2.5221	3.7754	3.7754		5.6420	1.7759	1.7759	4.9126	4.9126
H10	3.5076	2.1909	4.7339	1.0943	3.7754	3.7754	2.5221	2.5221	5.6420		4.9126	4.9126	1.7759	1.7759
H11	2.1775	2.7959	1.0955	4.2264	3.0817	2.5223	3.1158	2.5638	1.7759	4.9126		1.7741	4.4267	4.7689
H12	2.1775	2.7959	1.0955	4.2264	2.5223	3.0817	2.5638	3.1158	1.7759	4.9126	1.7741		4.7689	4.4267
H13	2.7959	2.1775	4.2264	1.0955	3.1158	2.5638	3.0817	2.5223	4.9126	1.7759	4.4267	4.7689		1.7741
H14	2.7959	2.1775	4.2264	1.0955	2.5638	3.1158	2.5223	3.0817	4.9126	1.7759	4.7689	4.4267	1.7741

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.703	C1	C2	H7	109.041
C1	C2	H8	109.041	C1	C3	H9	111.370
C1	C3	H11	110.237	C1	C3	H12	110.237
C2	C1	C3	111.703	C2	C1	H5	109.041
C2	C1	H6	109.041	C2	C4	H10	111.370
C2	C4	H13	110.237	C2	C4	H14	110.237
C3	C1	H5	109.840	C3	C1	H6	109.840
C4	C2	H7	109.840	C4	C2	H8	109.840
H5	C1	H6	107.265	H7	C2	H8	107.265
H9	C3	H11	108.383	H9	C3	H12	108.383
H10	C4	H13	108.383	H10	C4	H14	108.383
H11	C3	H12	108.139	H13	C4	H14	108.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.398
2	C	-0.398
3	C	-0.568
4	C	-0.568
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.194
9	H	0.195
10	H	0.195
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192

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	-28.493	0.233	0.000
y	0.233	-28.673	0.000
z	0.000	0.000	-27.993

Traceless
	x	y	z
x	-0.160	0.233	0.000
y	0.233	-0.429	0.000
z	0.000	0.000	0.590

Polar
3z²-r²	1.179
x²-y²	0.180
xy	0.233
xz	0.000
yz	0.000

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

	x	y	z
x	5.757	-0.148	0.000
y	-0.148	6.848	0.000
z	0.000	0.000	5.665

<r²> (average value of r²) Å²

<r²>	119.056
(<r²>)^1/2	10.911

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-157.503815
Energy at 298.15K	-157.514634
HF Energy	-157.503815
Nuclear repulsion energy	132.270887

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3006	24.98
2	A	3119	2954	0.13
3	A	3076	2913	13.70
4	A	3059	2897	17.04
5	A	3030	2870	8.97
6	A	1587	1503	3.58
7	A	1567	1484	5.01
8	A	1549	1467	0.64
9	A	1471	1393	9.40
10	A	1396	1323	0.51
11	A	1342	1271	0.82
12	A	1229	1164	0.01
13	A	1101	1043	0.08
14	A	1019	965	0.43
15	A	859	813	0.73
16	A	818	775	2.16
17	A	326	309	0.11
18	A	302	286	0.03
19	A	120	114	0.00
20	B	3163	2996	20.93
21	B	3120	2955	45.09
22	B	3080	2917	26.63
23	B	3058	2897	14.51
24	B	3034	2874	18.71
25	B	1574	1491	16.20
26	B	1567	1485	12.77
27	B	1548	1466	1.68
28	B	1461	1384	8.67
29	B	1411	1336	0.92
30	B	1328	1258	0.29
31	B	1183	1120	4.30
32	B	1012	958	5.27
33	B	974	922	3.17
34	B	777	736	7.04
35	B	442	419	1.00
36	B	228	216	0.03

Unscaled Zero Point Vibrational Energy (zpe) 29550.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 27990.1 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/3-21G*

A	B	C
0.42835	0.16205	0.13671

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	0.728	0.641
C2	-0.256	-0.728	0.641
C3	-0.256	1.531	-0.571
C4	0.256	-1.531	-0.571
H5	-0.068	1.223	1.565
H6	1.353	0.721	0.642
H7	0.068	-1.223	1.565
H8	-1.353	-0.721	0.642
H9	0.054	2.578	-0.506
H10	-0.054	-2.578	-0.506
H11	0.136	1.121	-1.507
H12	-1.350	1.498	-0.613
H13	-0.136	-1.121	-1.507
H14	1.350	-1.498	-0.613

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5436	1.5417	2.5638	1.0965	1.0972	2.1669	2.1657	2.1866	3.5136	2.1876	2.1785	2.8618	2.7795
C2	1.5436		2.5638	1.5417	2.1669	2.1657	1.0965	1.0972	3.5136	2.1866	2.8618	2.7795	2.1876	2.1785
C3	1.5417	2.5638		3.1036	2.1661	2.1718	3.5002	2.7837	1.0945	4.1144	1.0941	1.0958	2.8145	3.4280
C4	2.5638	1.5417	3.1036		3.5002	2.7837	2.1661	2.1718	4.1144	1.0945	2.8145	3.4280	1.0941	1.0958
H5	1.0965	2.1669	2.1661	3.5002		1.7671	2.4504	2.5067	2.4777	4.3290	3.0803	2.5419	3.8648	3.7627
H6	1.0972	2.1657	2.1718	2.7837	1.7671		2.5067	3.0668	2.5407	3.7666	2.5024	3.0801	3.1990	2.5496
H7	2.1669	1.0965	3.5002	2.1661	2.4504	2.5067		1.7671	4.3290	2.4777	3.8648	3.7627	3.0803	2.5419
H8	2.1657	1.0972	2.7837	2.1718	2.5067	3.0668	1.7671		3.7666	2.5407	3.1990	2.5496	2.5024	3.0801
H9	2.1866	3.5136	1.0945	4.1144	2.4777	2.5407	4.3290	3.7666		5.1577	1.7698	1.7751	3.8371	4.2784
H10	3.5136	2.1866	4.1144	1.0945	4.3290	3.7666	2.4777	2.5407	5.1577		3.8371	4.2784	1.7698	1.7751
H11	2.1876	2.8618	1.0941	2.8145	3.0803	2.5024	3.8648	3.1990	1.7698	3.8371		1.7749	2.2586	3.0218
H12	2.1785	2.7795	1.0958	3.4280	2.5419	3.0801	3.7627	2.5496	1.7751	4.2784	1.7749		3.0218	4.0329
H13	2.8618	2.1876	2.8145	1.0941	3.8648	3.1990	3.0803	2.5024	3.8371	1.7698	2.2586	3.0218		1.7749
H14	2.7795	2.1785	3.4280	1.0958	3.7627	2.5496	2.5419	3.0801	4.2784	1.7751	3.0218	4.0329	1.7749

picture of Butane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.396	C1	C2	H7	109.151
C1	C2	H8	109.013	C1	C3	H9	110.946
C1	C3	H11	111.054	C1	C3	H12	110.229
C2	C1	C3	112.396	C2	C1	H5	109.151
C2	C1	H6	109.013	C2	C4	H10	110.946
C2	C4	H13	111.054	C2	C4	H14	110.229
C3	C1	H5	109.215	C3	C1	H6	109.617
C4	C2	H7	109.215	C4	C2	H8	109.617
H5	C1	H6	107.316	H7	C2	H8	107.316
H9	C3	H11	107.935	H9	C3	H12	108.282
H10	C4	H13	107.935	H10	C4	H14	108.282
H11	C3	H12	108.294	H13	C4	H14	108.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.401
2	C	-0.401
3	C	-0.571
4	C	-0.571
5	H	0.197
6	H	0.193
7	H	0.197
8	H	0.193
9	H	0.196
10	H	0.196
11	H	0.195
12	H	0.191
13	H	0.195
14	H	0.191

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	0.029	0.029
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.200	0.031	0.000
y	0.031	-28.397	0.000
z	0.000	0.000	-28.454

Traceless
	x	y	z
x	0.225	0.031	0.000
y	0.031	-0.070	0.000
z	0.000	0.000	-0.155

Polar
3z²-r²	-0.311
x²-y²	0.197
xy	0.031
xz	0.000
yz	0.000

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

	x	y	z
x	5.696	-0.068	0.000
y	-0.068	6.580	0.000
z	0.000	0.000	5.868

<r²> (average value of r²) Å²

<r²>	105.826
(<r²>)^1/2	10.287

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)

using model chemistry: M06-2X/3-21G*

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/3-21G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)