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 B2PLYP/6-31G**

	hartrees
Energy at 0K	-158.263987
Energy at 298.15K	-158.274666
HF Energy	-158.070744
Nuclear repulsion energy	130.570194

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 B2PLYP/6-31G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	126	126	0.00
A_u	228	228	0.00
B_u	261	261	0.04
B_g	267	267	0.00
A_g	430	430	0.00
A_u	748	748	3.10
B_g	826	826	0.00
A_g	858	858	0.00
A_u	979	979	0.96
B_u	996	996	5.31
B_u	1041	1041	0.22
A_g	1089	1089	0.00
A_g	1192	1192	0.00
B_g	1237	1237	0.00
A_u	1316	1316	0.15
B_u	1347	1347	5.26
B_g	1357	1357	0.00
A_g	1429	1429	0.00
A_g	1447	1447	0.00
B_u	1449	1449	2.64
A_g	1524	1524	0.00
B_u	1529	1529	1.33
B_g	1537	1537	0.00
A_u	1538	1538	10.72
A_g	1544	1544	0.00
B_u	1550	1550	4.16
A_g	3060	3060	0.00
B_u	3068	3068	45.48
B_u	3076	3076	73.86
A_g	3077	3077	0.00
B_g	3091	3091	0.00
A_u	3112	3112	27.77
B_g	3151	3151	0.00
A_u	3154	3154	108.05
A_g	3156	3156	0.00
B_u	3157	3157	76.23

Unscaled Zero Point Vibrational Energy (zpe) 29472.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29472.1 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 B2PLYP/6-31G**

A	B	C
0.78447	0.12090	0.11354

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.638	0.000
C2	0.421	-0.638	0.000
C3	0.421	1.913	0.000
C4	-0.421	-1.913	0.000
H5	-1.080	0.634	0.876
H6	-1.080	0.634	-0.876
H7	1.080	-0.634	0.876
H8	1.080	-0.634	-0.876
H9	-0.205	2.807	0.000
H10	1.065	1.957	0.882
H11	1.065	1.957	-0.882
H12	0.205	-2.807	0.000
H13	-1.065	-1.957	0.882
H14	-1.065	-1.957	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5298	1.5283	2.5517	1.0955	1.0955	2.1537	2.1537	2.1798	2.1743	2.1743	3.5023	2.8160	2.8160
C2	1.5298		2.5517	1.5283	2.1537	2.1537	1.0955	1.0955	3.5023	2.8160	2.8160	2.1798	2.1743	2.1743
C3	1.5283	2.5517		3.9183	2.1580	2.1580	2.7728	2.7728	1.0919	1.0928	1.0928	4.7256	4.2390	4.2390
C4	2.5517	1.5283	3.9183		2.7728	2.7728	2.1580	2.1580	4.7256	4.2390	4.2390	1.0919	1.0928	1.0928
H5	1.0955	2.1537	2.1580	2.7728		1.7515	2.5038	3.0557	2.5011	2.5203	3.0726	3.7763	2.5912	3.1310
H6	1.0955	2.1537	2.1580	2.7728	1.7515		3.0557	2.5038	2.5011	3.0726	2.5203	3.7763	3.1310	2.5912
H7	2.1537	1.0955	2.7728	2.1580	2.5038	3.0557		1.7515	3.7763	2.5912	3.1310	2.5011	2.5203	3.0726
H8	2.1537	1.0955	2.7728	2.1580	3.0557	2.5038	1.7515		3.7763	3.1310	2.5912	2.5011	3.0726	2.5203
H9	2.1798	3.5023	1.0919	4.7256	2.5011	2.5011	3.7763	3.7763		1.7649	1.7649	5.6298	4.9213	4.9213
H10	2.1743	2.8160	1.0928	4.2390	2.5203	3.0726	2.5912	3.1310	1.7649		1.7637	4.9213	4.4568	4.7931
H11	2.1743	2.8160	1.0928	4.2390	3.0726	2.5203	3.1310	2.5912	1.7649	1.7637		4.9213	4.7931	4.4568
H12	3.5023	2.1798	4.7256	1.0919	3.7763	3.7763	2.5011	2.5011	5.6298	4.9213	4.9213		1.7649	1.7649
H13	2.8160	2.1743	4.2390	1.0928	2.5912	3.1310	2.5203	3.0726	4.9213	4.4568	4.7931	1.7649		1.7637
H14	2.8160	2.1743	4.2390	1.0928	3.1310	2.5912	3.0726	2.5203	4.9213	4.7931	4.4568	1.7649	1.7637

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.107	C1	C2	H7	109.120
C1	C2	H8	109.120	C1	C3	H9	111.505
C1	C3	H11	111.007	C1	C3	H12	30.845
C2	C1	C3	113.107	C2	C1	H5	109.120
C2	C1	H6	109.120	C2	C4	H10	17.233
C2	C4	H13	111.007	C2	C4	H14	111.007
C3	C1	H5	109.556	C3	C1	H6	109.556
C4	C2	H7	109.556	C4	C2	H8	109.556
H5	C1	H6	106.143	H7	C2	H8	106.143
H9	C3	H11	107.776	H9	C3	H12	142.350
H10	C4	H13	94.331	H10	C4	H14	114.284
H11	C3	H12	93.849	H13	C4	H14	107.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	C	-0.322
4	C	-0.322
5	H	0.095
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.103
10	H	0.104
11	H	0.104
12	H	0.103
13	H	0.104
14	H	0.104

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	-28.482	-0.305	0.000
y	-0.305	-28.826	0.000
z	0.000	0.000	-27.909

Traceless
	x	y	z
x	-0.115	-0.305	0.000
y	-0.305	-0.630	0.000
z	0.000	0.000	0.746

Polar
3z²-r²	1.491
x²-y²	0.343
xy	-0.305
xz	0.000
yz	0.000

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

	x	y	z
x	6.203	0.149	0.000
y	0.149	7.332	0.000
z	0.000	0.000	6.056

<r²> (average value of r²) Å²

<r²>	118.981
(<r²>)^1/2	10.908

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-158.262782
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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3167	37.06
2	A	3153	3153	1.00
3	A	3104	3104	27.32
4	A	3081	3081	21.55
5	A	3066	3066	24.06
6	A	1550	1550	1.00
7	A	1544	1544	3.06
8	A	1525	1525	0.04
9	A	1449	1449	1.89
10	A	1410	1410	0.84
11	A	1338	1338	0.20
12	A	1222	1222	0.05
13	A	1109	1109	0.04
14	A	1012	1012	0.20
15	A	850	850	0.04
16	A	809	809	1.37
17	A	327	327	0.03
18	A	272	272	0.01
19	A	114	114	0.01
20	B	3160	3160	52.77
21	B	3154	3154	83.45
22	B	3109	3109	32.50
23	B	3078	3078	22.94
24	B	3064	3064	28.87
25	B	1544	1544	6.75
26	B	1536	1536	6.71
27	B	1521	1521	0.22
28	B	1450	1450	5.50
29	B	1398	1398	4.76
30	B	1315	1315	0.55
31	B	1177	1177	2.53
32	B	987	987	0.12
33	B	983	983	3.12
34	B	761	761	3.50
35	B	439	439	0.38
36	B	221	221	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29498.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29498.8 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 B2PLYP/6-31G**

A	B	C
0.78447	0.12090	0.11354

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

Geometric Data calculated at B2PLYP/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: B2PLYP/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: B2PLYP/6-31G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)