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/6-311G**

	hartrees
Energy at 0K	-158.303105
Energy at 298.15K	-158.313756
HF Energy	-158.099094
Nuclear repulsion energy	130.494594

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/6-311G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	121	0.01
A_u	223	223	0.00
B_u	259	259	0.01
B_g	259	259	0.00
A_g	427	427	0.00
A_u	745	745	2.79
B_g	821	821	0.00
A_g	851	851	0.00
A_u	971	971	0.88
B_u	988	988	5.57
B_u	1031	1031	0.07
A_g	1081	1081	0.00
A_g	1181	1181	0.00
B_g	1223	1223	0.00
A_u	1303	1303	0.19
B_u	1333	1333	2.46
B_g	1345	1345	0.00
A_g	1410	1410	0.00
A_g	1425	1425	0.00
B_u	1427	1427	5.76
A_g	1503	1503	0.00
B_u	1508	1508	1.88
B_g	1515	1515	0.00
A_u	1516	1516	14.68
A_g	1521	1521	0.00
B_u	1528	1528	8.25
A_g	3031	3031	0.00
B_u	3039	3039	41.46
B_u	3045	3045	86.93
A_g	3046	3046	0.00
B_g	3056	3056	0.00
A_u	3078	3078	21.41
B_g	3113	3113	0.00
A_u	3117	3117	123.20
A_g	3118	3118	0.00
B_u	3119	3119	83.54

Unscaled Zero Point Vibrational Energy (zpe) 29137.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29137.5 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 B2PLYP/6-311G**

A	B	C
0.78353	0.12076	0.11342

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

Geometric Data calculated at B2PLYP/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.639	0.000
C2	0.422	-0.639	0.000
C3	0.422	1.915	0.000
C4	-0.422	-1.915	0.000
H5	-1.079	0.634	0.877
H6	-1.079	0.634	-0.877
H7	1.079	-0.634	0.877
H8	1.079	-0.634	-0.877
H9	-0.206	2.809	0.000
H10	1.066	1.958	0.883
H11	1.066	1.958	-0.883
H12	0.206	-2.809	0.000
H13	-1.066	-1.958	0.883
H14	-1.066	-1.958	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5306	1.5296	2.5532	1.0959	1.0959	2.1541	2.1541	2.1811	2.1753	2.1753	3.5042	2.8169	2.8169
C2	1.5306		2.5532	1.5296	2.1541	2.1541	1.0959	1.0959	3.5042	2.8169	2.8169	2.1811	2.1753	2.1753
C3	1.5296	2.5532		3.9210	2.1594	2.1594	2.7738	2.7738	1.0926	1.0935	1.0935	4.7284	4.2411	4.2411
C4	2.5532	1.5296	3.9210		2.7738	2.7738	2.1594	2.1594	4.7284	4.2411	4.2411	1.0926	1.0935	1.0935
H5	1.0959	2.1541	2.1594	2.7738		1.7537	2.5028	3.0561	2.5028	2.5207	3.0741	3.7777	2.5913	3.1323
H6	1.0959	2.1541	2.1594	2.7738	1.7537		3.0561	2.5028	2.5028	3.0741	2.5207	3.7777	3.1323	2.5913
H7	2.1541	1.0959	2.7738	2.1594	2.5028	3.0561		1.7537	3.7777	2.5913	3.1323	2.5028	2.5207	3.0741
H8	2.1541	1.0959	2.7738	2.1594	3.0561	2.5028	1.7537		3.7777	3.1323	2.5913	2.5028	3.0741	2.5207
H9	2.1811	3.5042	1.0926	4.7284	2.5028	2.5028	3.7777	3.7777		1.7665	1.7665	5.6329	4.9234	4.9234
H10	2.1753	2.8169	1.0935	4.2411	2.5207	3.0741	2.5913	3.1323	1.7665		1.7657	4.9234	4.4579	4.7948
H11	2.1753	2.8169	1.0935	4.2411	3.0741	2.5207	3.1323	2.5913	1.7665	1.7657		4.9234	4.7948	4.4579
H12	3.5042	2.1811	4.7284	1.0926	3.7777	3.7777	2.5028	2.5028	5.6329	4.9234	4.9234		1.7665	1.7665
H13	2.8169	2.1753	4.2411	1.0935	2.5913	3.1323	2.5207	3.0741	4.9234	4.4579	4.7948	1.7665		1.7657
H14	2.8169	2.1753	4.2411	1.0935	3.1323	2.5913	3.0741	2.5207	4.9234	4.7948	4.4579	1.7665	1.7657

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.088	C1	C2	H7	109.073
C1	C2	H8	109.073	C1	C3	H9	111.473
C1	C3	H11	110.952	C1	C3	H12	30.850
C2	C1	C3	113.088	C2	C1	H5	109.073
C2	C1	H6	109.073	C2	C4	H10	17.240
C2	C4	H13	110.952	C2	C4	H14	110.952
C3	C1	H5	109.551	C3	C1	H6	109.551
C4	C2	H7	109.551	C4	C2	H8	109.551
H5	C1	H6	106.275	H7	C2	H8	106.275
H9	C3	H11	107.813	H9	C3	H12	142.323
H10	C4	H13	94.269	H10	C4	H14	114.240
H11	C3	H12	93.801	H13	C4	H14	107.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.223
3	C	-0.286
4	C	-0.286
5	H	0.102
6	H	0.102
7	H	0.102
8	H	0.102
9	H	0.105
10	H	0.100
11	H	0.100
12	H	0.105
13	H	0.100
14	H	0.100

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	-29.091	-0.411	0.000
y	-0.411	-29.463	0.000
z	0.000	0.000	-28.326

Traceless
	x	y	z
x	-0.196	-0.411	0.000
y	-0.411	-0.754	0.000
z	0.000	0.000	0.951

Polar
3z²-r²	1.901
x²-y²	0.372
xy	-0.411
xz	0.000
yz	0.000

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

	x	y	z
x	6.789	0.225	0.000
y	0.225	8.065	0.000
z	0.000	0.000	6.493

<r²> (average value of r²) Å²

<r²>	119.433
(<r²>)^1/2	10.929

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-311G**

	hartrees
Energy at 0K	-158.301964
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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3129	41.82
2	A	3115	3115	1.13
3	A	3071	3071	28.84
4	A	3049	3049	25.36
5	A	3035	3035	21.29
6	A	1528	1528	1.08
7	A	1521	1521	5.16
8	A	1503	1503	0.02
9	A	1428	1428	3.86
10	A	1392	1392	0.45
11	A	1326	1326	0.29
12	A	1208	1208	0.05
13	A	1101	1101	0.12
14	A	1002	1002	0.23
15	A	843	843	0.03
16	A	804	804	1.41
17	A	323	323	0.01
18	A	268	268	0.01
19	A	111	111	0.01
20	B	3122	3122	57.35
21	B	3116	3116	92.82
22	B	3075	3075	30.53
23	B	3047	3047	25.45
24	B	3035	3035	30.14
25	B	1522	1522	10.64
26	B	1514	1514	9.29
27	B	1500	1500	0.39
28	B	1429	1429	6.74
29	B	1384	1384	1.82
30	B	1303	1303	0.36
31	B	1165	1165	2.12
32	B	980	980	0.18
33	B	976	976	3.54
34	B	756	756	3.27
35	B	436	436	0.28
36	B	215	215	0.05

Unscaled Zero Point Vibrational Energy (zpe) 29166.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29166.1 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/6-311G**

A	B	C
0.78353	0.12076	0.11342

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

Geometric Data calculated at B2PLYP/6-311G**

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/6-311G**

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/6-311G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)