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 wB97X-D/SDD

	hartrees
Energy at 0K	-158.386329
Energy at 298.15K	-158.396962
HF Energy	-158.386329
Nuclear repulsion energy	129.970806

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 wB97X-D/SDD

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	113	113	0.01
A_u	217	217	0.01
B_g	245	245	0.00
B_u	267	267	0.22
A_g	434	434	0.00
A_u	754	754	8.48
B_g	840	840	0.00
A_g	862	862	0.00
A_u	992	992	2.86
B_u	1011	1011	16.71
B_u	1053	1053	0.36
A_g	1110	1110	0.00
A_g	1199	1199	0.00
B_g	1235	1235	0.00
A_u	1311	1311	0.00
B_g	1347	1347	0.00
B_u	1359	1359	0.48
A_g	1426	1426	0.00
A_g	1450	1450	0.00
B_u	1453	1453	24.79
B_u	1528	1528	5.59
A_g	1529	1529	0.00
A_g	1536	1536	0.00
B_g	1538	1538	0.00
A_u	1539	1539	24.92
B_u	1542	1542	20.99
A_g	3051	3051	0.00
B_u	3052	3052	107.42
A_g	3058	3058	0.00
B_u	3061	3061	69.54
B_g	3094	3094	0.00
A_u	3118	3118	18.11
B_g	3148	3148	0.00
A_g	3152	3152	0.00
B_u	3153	3153	121.09
A_u	3155	3155	190.06

Unscaled Zero Point Vibrational Energy (zpe) 29465.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29465.1 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 wB97X-D/SDD

A	B	C
0.77324	0.12001	0.11262

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

Geometric Data calculated at wB97X-D/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.641	0.000
C2	0.427	-0.641	0.000
C3	0.427	1.921	0.000
C4	-0.427	-1.921	0.000
H5	-1.084	0.636	0.880
H6	-1.084	0.636	-0.880
H7	1.084	-0.636	0.880
H8	1.084	-0.636	-0.880
H9	-0.200	2.820	0.000
H10	1.072	1.958	0.886
H11	1.072	1.958	-0.886
H12	0.200	-2.820	0.000
H13	-1.072	-1.958	0.886
H14	-1.072	-1.958	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5400	1.5384	2.5615	1.0987	1.0987	2.1652	2.1652	2.1905	2.1832	2.1832	3.5166	2.8202	2.8202
C2	1.5400		2.5615	1.5384	2.1652	2.1652	1.0987	1.0987	3.5166	2.8202	2.8202	2.1905	2.1832	2.1832
C3	1.5384	2.5615		3.9350	2.1702	2.1702	2.7824	2.7824	1.0958	1.0967	1.0967	4.7456	4.2513	4.2513
C4	2.5615	1.5384	3.9350		2.7824	2.7824	2.1702	2.1702	4.7456	4.2513	4.2513	1.0958	1.0967	1.0967
H5	1.0987	2.1652	2.1702	2.7824		1.7609	2.5136	3.0690	2.5153	2.5295	3.0852	3.7897	2.5933	3.1377
H6	1.0987	2.1652	2.1702	2.7824	1.7609		3.0690	2.5136	2.5153	3.0852	2.5295	3.7897	3.1377	2.5933
H7	2.1652	1.0987	2.7824	2.1702	2.5136	3.0690		1.7609	3.7897	2.5933	3.1377	2.5153	2.5295	3.0852
H8	2.1652	1.0987	2.7824	2.1702	3.0690	2.5136	1.7609		3.7897	3.1377	2.5933	2.5153	3.0852	2.5295
H9	2.1905	3.5166	1.0958	4.7456	2.5153	2.5153	3.7897	3.7897		1.7736	1.7736	5.6532	4.9364	4.9364
H10	2.1832	2.8202	1.0967	4.2513	2.5295	3.0852	2.5933	3.1377	1.7736		1.7719	4.9364	4.4642	4.8030
H11	2.1832	2.8202	1.0967	4.2513	3.0852	2.5295	3.1377	2.5933	1.7736	1.7719		4.9364	4.8030	4.4642
H12	3.5166	2.1905	4.7456	1.0958	3.7897	3.7897	2.5153	2.5153	5.6532	4.9364	4.9364		1.7736	1.7736
H13	2.8202	2.1832	4.2513	1.0967	2.5933	3.1377	2.5295	3.0852	4.9364	4.4642	4.8030	1.7736		1.7719
H14	2.8202	2.1832	4.2513	1.0967	3.1377	2.5933	3.0852	2.5295	4.9364	4.8030	4.4642	1.7736	1.7719

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.623	C1	C2	H7	109.132
C1	C2	H8	109.132	C1	C3	H9	111.413
C1	C3	H11	110.774	C1	C3	H12	30.964
C2	C1	C3	112.623	C2	C1	H5	109.132
C2	C1	H6	109.132	C2	C4	H10	17.333
C2	C4	H13	110.774	C2	C4	H14	110.774
C3	C1	H5	109.628	C3	C1	H6	109.628
C4	C2	H7	109.628	C4	C2	H8	109.628
H5	C1	H6	106.509	H7	C2	H8	106.509
H9	C3	H11	107.990	H9	C3	H12	142.377
H10	C4	H13	94.014	H10	C4	H14	113.996
H11	C3	H12	93.548	H13	C4	H14	107.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.306
3	C	-0.640
4	C	-0.640
5	H	0.178
6	H	0.178
7	H	0.178
8	H	0.178
9	H	0.203
10	H	0.193
11	H	0.193
12	H	0.203
13	H	0.193
14	H	0.193

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	-27.927	-0.366	0.000
y	-0.366	-28.335	0.000
z	0.000	0.000	-27.239

Traceless
	x	y	z
x	-0.140	-0.366	0.000
y	-0.366	-0.752	0.000
z	0.000	0.000	0.892

Polar
3z²-r²	1.784
x²-y²	0.408
xy	-0.366
xz	0.000
yz	0.000

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

	x	y	z
x	6.012	0.166	0.000
y	0.166	7.066	0.000
z	0.000	0.000	5.881

<r²> (average value of r²) Å²

<r²>	119.418
(<r²>)^1/2	10.928

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at wB97X-D/SDD

	hartrees
Energy at 0K	-158.385645
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 wB97X-D/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3164	52.31
2	A	3154	3154	6.29
3	A	3111	3111	27.77
4	A	3068	3068	14.55
5	A	3059	3059	67.87
6	A	1552	1552	2.43
7	A	1537	1537	10.97
8	A	1525	1525	0.04
9	A	1453	1453	15.51
10	A	1398	1398	0.00
11	A	1332	1332	1.02
12	A	1221	1221	0.04
13	A	1137	1137	0.33
14	A	1025	1025	0.41
15	A	853	853	0.10
16	A	818	818	3.95
17	A	316	316	0.11
18	A	273	273	0.01
19	A	110	110	0.00
20	B	3159	3159	104.82
21	B	3157	3157	132.86
22	B	3120	3120	27.31
23	B	3061	3061	41.51
24	B	3057	3057	36.71
25	B	1542	1542	23.29
26	B	1536	1536	15.79
27	B	1524	1524	1.85
28	B	1451	1451	13.74
29	B	1408	1408	0.08
30	B	1306	1306	0.27
31	B	1178	1178	4.62
32	B	998	998	6.54
33	B	992	992	4.58
34	B	770	770	8.84
35	B	443	443	0.95
36	B	194	194	0.02

Unscaled Zero Point Vibrational Energy (zpe) 29500.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29500.4 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 wB97X-D/SDD

A	B	C
0.77324	0.12001	0.11262

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

Geometric Data calculated at wB97X-D/SDD

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: wB97X-D/SDD

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: wB97X-D/SDD

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)