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	-158.133312
Energy at 298.15K	-158.144015
HF Energy	-158.009590
Nuclear repulsion energy	129.870542

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	124	124	0.00
A_u	221	221	0.00
B_g	258	258	0.00
B_u	266	266	0.08
A_g	436	436	0.00
A_u	765	765	4.34
B_g	850	850	0.00
A_g	858	858	0.00
A_u	1004	1004	1.47
B_u	1016	1016	6.19
B_u	1043	1043	2.74
A_g	1093	1093	0.00
A_g	1209	1209	0.00
B_g	1265	1265	0.00
A_u	1335	1335	0.07
B_g	1369	1369	0.00
B_u	1381	1381	2.19
A_g	1433	1433	0.00
B_u	1476	1476	7.00
A_g	1477	1477	0.00
A_g	1555	1555	0.00
B_u	1557	1557	3.17
B_g	1563	1563	0.00
A_u	1563	1563	14.34
A_g	1567	1567	0.00
B_u	1577	1577	7.08
A_g	3037	3037	0.00
B_u	3045	3045	59.21
B_u	3054	3054	72.05
A_g	3055	3055	0.00
B_g	3064	3064	0.00
A_u	3088	3088	27.14
B_g	3128	3128	0.00
A_u	3133	3133	128.18
A_g	3134	3134	0.00
B_u	3135	3135	88.88

Unscaled Zero Point Vibrational Energy (zpe) 29565.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29565.7 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
0.77634	0.11947	0.11219

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	-0.425	0.643	0.000
C2	0.425	-0.643	0.000
C3	0.425	1.925	0.000
C4	-0.425	-1.925	0.000
H5	-1.084	0.637	0.880
H6	-1.084	0.637	-0.880
H7	1.084	-0.637	0.880
H8	1.084	-0.637	-0.880
H9	-0.205	2.822	0.000
H10	1.070	1.967	0.886
H11	1.070	1.967	-0.886
H12	0.205	-2.822	0.000
H13	-1.070	-1.967	0.886
H14	-1.070	-1.967	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5406	1.5383	2.5681	1.0993	1.0993	2.1650	2.1650	2.1903	2.1844	2.1844	3.5214	2.8305	2.8305
C2	1.5406		2.5681	1.5383	2.1650	2.1650	1.0993	1.0993	3.5214	2.8305	2.8305	2.1903	2.1844	2.1844
C3	1.5383	2.5681		3.9432	2.1700	2.1700	2.7883	2.7883	1.0955	1.0965	1.0965	4.7524	4.2625	4.2625
C4	2.5681	1.5383	3.9432		2.7883	2.7883	2.1700	2.1700	4.7524	4.2625	4.2625	1.0955	1.0965	1.0965
H5	1.0993	2.1650	2.1700	2.7883		1.7595	2.5143	3.0688	2.5140	2.5312	3.0860	3.7947	2.6043	3.1462
H6	1.0993	2.1650	2.1700	2.7883	1.7595		3.0688	2.5143	2.5140	3.0860	2.5312	3.7947	3.1462	2.6043
H7	2.1650	1.0993	2.7883	2.1700	2.5143	3.0688		1.7595	3.7947	2.6043	3.1462	2.5140	2.5312	3.0860
H8	2.1650	1.0993	2.7883	2.1700	3.0688	2.5143	1.7595		3.7947	3.1462	2.6043	2.5140	3.0860	2.5312
H9	2.1903	3.5214	1.0955	4.7524	2.5140	2.5140	3.7947	3.7947		1.7720	1.7720	5.6587	4.9465	4.9465
H10	2.1844	2.8305	1.0965	4.2625	2.5312	3.0860	2.6043	3.1462	1.7720		1.7712	4.9465	4.4785	4.8160
H11	2.1844	2.8305	1.0965	4.2625	3.0860	2.5312	3.1462	2.6043	1.7720	1.7712		4.9465	4.8160	4.4785
H12	3.5214	2.1903	4.7524	1.0955	3.7947	3.7947	2.5140	2.5140	5.6587	4.9465	4.9465		1.7720	1.7720
H13	2.8305	2.1844	4.2625	1.0965	2.6043	3.1462	2.5312	3.0860	4.9465	4.4785	4.8160	1.7720		1.7712
H14	2.8305	2.1844	4.2625	1.0965	3.1462	2.6043	3.0860	2.5312	4.9465	4.8160	4.4785	1.7720	1.7712

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.041	C1	C2	H7	109.043
C1	C2	H8	109.043	C1	C3	H9	111.421
C1	C3	H11	110.893	C1	C3	H12	30.858
C2	C1	C3	113.041	C2	C1	H5	109.043
C2	C1	H6	109.043	C2	C4	H10	17.258
C2	C4	H13	110.893	C2	C4	H14	110.893
C3	C1	H5	109.589	C3	C1	H6	109.589
C4	C2	H7	109.589	C4	C2	H8	109.589
H5	C1	H6	106.312	H7	C2	H8	106.312
H9	C3	H11	107.875	H9	C3	H12	142.279
H10	C4	H13	94.204	H10	C4	H14	114.136
H11	C3	H12	93.742	H13	C4	H14	107.731

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.241
2	C	-0.241
3	C	-0.409
4	C	-0.409
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.133

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	-28.777	-0.260	0.000
y	-0.260	-29.012	0.000
z	0.000	0.000	-28.260

Traceless
	x	y	z
x	-0.141	-0.260	0.000
y	-0.260	-0.494	0.000
z	0.000	0.000	0.635

Polar
3z²-r²	1.270
x²-y²	0.235
xy	-0.260
xz	0.000
yz	0.000

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

	x	y	z
x	6.109	0.116	0.000
y	0.116	7.124	0.000
z	0.000	0.000	6.017

<r²> (average value of r²) Å²

<r²>	120.305
(<r²>)^1/2	10.968

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-158.132088
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	3145	3145	43.93
2	A	3130	3130	0.82
3	A	3078	3078	28.89
4	A	3059	3059	25.06
5	A	3042	3042	25.90
6	A	1575	1575	1.92
7	A	1568	1568	4.41
8	A	1552	1552	0.01
9	A	1480	1480	4.05
10	A	1414	1414	0.99
11	A	1353	1353	0.36
12	A	1245	1245	0.04
13	A	1122	1122	0.05
14	A	1027	1027	0.40
15	A	860	860	0.47
16	A	817	817	1.52
17	A	327	327	0.05
18	A	266	266	0.02
19	A	112	112	0.01
20	B	3137	3137	63.31
21	B	3132	3132	96.90
22	B	3084	3084	36.17
23	B	3057	3057	26.16
24	B	3039	3039	30.21
25	B	1570	1570	11.51
26	B	1562	1562	8.23
27	B	1553	1553	0.62
28	B	1471	1471	6.10
29	B	1434	1434	3.74
30	B	1335	1335	0.22
31	B	1197	1197	3.17
32	B	1012	1012	3.51
33	B	987	987	1.87
34	B	780	780	4.87
35	B	447	447	0.58
36	B	215	215	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29590.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29590.9 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
0.77634	0.11947	0.11219

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)