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/6-31G(2df,p)

	hartrees
Energy at 0K	-158.423040
Energy at 298.15K	-158.433675
HF Energy	-158.423040
Nuclear repulsion energy	130.582116

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/6-31G(2df,p)

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	116	116	0.01
A_u	225	225	0.02
B_g	259	259	0.00
B_u	265	265	0.07
A_g	432	432	0.00
A_u	731	731	3.75
B_g	817	817	0.00
A_g	852	852	0.00
A_u	973	973	1.26
B_u	985	985	6.07
B_u	1037	1037	0.02
A_g	1086	1086	0.00
A_g	1178	1178	0.00
B_g	1215	1215	0.00
A_u	1300	1300	0.07
B_u	1331	1331	3.40
B_g	1345	1345	0.00
A_g	1409	1409	0.00
B_u	1419	1419	5.04
A_g	1421	1421	0.00
A_g	1487	1487	0.00
B_u	1489	1489	1.84
A_g	1502	1502	0.00
B_g	1506	1506	0.00
A_u	1508	1508	13.09
B_u	1509	1509	5.79
A_g	3035	3035	0.00
B_u	3042	3042	23.15
B_u	3045	3045	97.29
A_g	3045	3045	0.00
B_g	3066	3066	0.00
A_u	3088	3088	20.31
B_g	3121	3121	0.00
A_u	3125	3125	104.70
A_g	3128	3128	0.00
B_u	3129	3129	70.34

Unscaled Zero Point Vibrational Energy (zpe) 29109.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29109.5 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 wB97X-D/6-31G(2df,p)

A	B	C
0.78131	0.12128	0.11384

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	0.000
C2	0.422	-0.637	0.000
C3	0.422	1.910	0.000
C4	-0.422	-1.910	0.000
H5	-1.082	0.632	0.877
H6	-1.082	0.632	-0.877
H7	1.082	-0.632	0.877
H8	1.082	-0.632	-0.877
H9	-0.203	2.807	0.000
H10	1.068	1.951	0.884
H11	1.068	1.951	-0.884
H12	0.203	-2.807	0.000
H13	-1.068	-1.951	0.884
H14	-1.068	-1.951	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5288	1.5275	2.5469	1.0974	1.0974	2.1548	2.1548	2.1812	2.1744	2.1744	3.5007	2.8098	2.8098
C2	1.5288		2.5469	1.5275	2.1548	2.1548	1.0974	1.0974	3.5007	2.8098	2.8098	2.1812	2.1744	2.1744
C3	1.5275	2.5469		3.9119	2.1596	2.1596	2.7688	2.7688	1.0939	1.0952	1.0952	4.7221	4.2315	4.2315
C4	2.5469	1.5275	3.9119		2.7688	2.7688	2.1596	2.1596	4.7221	4.2315	4.2315	1.0939	1.0952	1.0952
H5	1.0974	2.1548	2.1596	2.7688		1.7543	2.5060	3.0591	2.5045	2.5221	3.0759	3.7750	2.5830	3.1260
H6	1.0974	2.1548	2.1596	2.7688	1.7543		3.0591	2.5060	2.5045	3.0759	2.5221	3.7750	3.1260	2.5830
H7	2.1548	1.0974	2.7688	2.1596	2.5060	3.0591		1.7543	3.7750	2.5830	3.1260	2.5045	2.5221	3.0759
H8	2.1548	1.0974	2.7688	2.1596	3.0591	2.5060	1.7543		3.7750	3.1260	2.5830	2.5045	3.0759	2.5221
H9	2.1812	3.5007	1.0939	4.7221	2.5045	2.5045	3.7750	3.7750		1.7694	1.7694	5.6292	4.9160	4.9160
H10	2.1744	2.8098	1.0952	4.2315	2.5221	3.0759	2.5830	3.1260	1.7694		1.7671	4.9160	4.4481	4.7862
H11	2.1744	2.8098	1.0952	4.2315	3.0759	2.5221	3.1260	2.5830	1.7694	1.7671		4.9160	4.7862	4.4481
H12	3.5007	2.1812	4.7221	1.0939	3.7750	3.7750	2.5045	2.5045	5.6292	4.9160	4.9160		1.7694	1.7694
H13	2.8098	2.1744	4.2315	1.0952	2.5830	3.1260	2.5221	3.0759	4.9160	4.4481	4.7862	1.7694		1.7671
H14	2.8098	2.1744	4.2315	1.0952	3.1260	2.5830	3.0759	2.5221	4.9160	4.7862	4.4481	1.7694	1.7671

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.889	C1	C2	H7	109.166
C1	C2	H8	109.166	C1	C3	H9	111.554
C1	C3	H11	110.930	C1	C3	H12	30.912
C2	C1	C3	112.889	C2	C1	H5	109.166
C2	C1	H6	109.166	C2	C4	H10	17.269
C2	C4	H13	110.930	C2	C4	H14	110.930
C3	C1	H5	109.635	C3	C1	H6	109.635
C4	C2	H7	109.635	C4	C2	H8	109.635
H5	C1	H6	106.122	H7	C2	H8	106.122
H9	C3	H11	107.851	H9	C3	H12	142.466
H10	C4	H13	94.207	H10	C4	H14	114.221
H11	C3	H12	93.709	H13	C4	H14	107.556

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.195
3	C	-0.424
4	C	-0.424
5	H	0.113
6	H	0.113
7	H	0.113
8	H	0.113
9	H	0.132
10	H	0.131
11	H	0.131
12	H	0.132
13	H	0.131
14	H	0.131

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	-28.042	-0.371	0.000
y	-0.371	-28.487	0.000
z	0.000	0.000	-27.403

Traceless
	x	y	z
x	-0.097	-0.371	0.000
y	-0.371	-0.765	0.000
z	0.000	0.000	0.862

Polar
3z²-r²	1.723
x²-y²	0.445
xy	-0.371
xz	0.000
yz	0.000

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

	x	y	z
x	6.437	0.188	0.000
y	0.188	7.616	0.000
z	0.000	0.000	6.224

<r²> (average value of r²) Å²

<r²>	118.504
(<r²>)^1/2	10.886

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G(2df,p)

	hartrees
Energy at 0K	-158.422167
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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3139	24.08
2	A	3127	3127	9.57
3	A	3084	3084	23.97
4	A	3051	3051	24.80
5	A	3045	3045	26.36
6	A	1521	1521	0.91
7	A	1505	1505	3.98
8	A	1489	1489	0.07
9	A	1419	1419	3.18
10	A	1385	1385	0.56
11	A	1323	1323	0.31
12	A	1201	1201	0.03
13	A	1106	1106	0.08
14	A	1004	1004	0.22
15	A	842	842	0.00
16	A	805	805	1.57
17	A	313	313	0.06
18	A	286	286	0.00
19	A	116	116	0.00
20	B	3136	3136	57.45
21	B	3127	3127	77.38
22	B	3090	3090	22.69
23	B	3049	3049	21.97
24	B	3043	3043	28.55
25	B	1511	1511	8.19
26	B	1500	1500	8.75
27	B	1483	1483	0.42
28	B	1424	1424	7.24
29	B	1379	1379	2.13
30	B	1293	1293	0.66
31	B	1160	1160	2.61
32	B	983	983	1.35
33	B	969	969	2.61
34	B	749	749	3.81
35	B	440	440	0.47
36	B	201	201	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29147.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29147.2 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/6-31G(2df,p)

A	B	C
0.78131	0.12128	0.11384

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

Geometric Data calculated at wB97X-D/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: wB97X-D/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: wB97X-D/6-31G(2df,p)

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)