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/STO-3G

	hartrees
Energy at 0K	-156.270056
Energy at 298.15K	-156.280508
HF Energy	-156.198639
Nuclear repulsion energy	128.932464

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/STO-3G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	119	119	0.00
A_u	214	214	0.00
B_g	249	249	0.00
B_u	271	271	0.20
A_g	442	442	0.00
A_u	796	796	6.00
B_g	895	895	0.00
A_g	932	932	0.00
A_u	1068	1068	1.49
B_u	1082	1082	5.41
B_u	1133	1133	1.21
A_g	1172	1172	0.00
A_g	1283	1283	0.00
B_g	1343	1343	0.00
A_u	1423	1423	0.06
B_g	1460	1460	0.00
B_u	1466	1466	11.95
A_g	1572	1572	0.00
B_u	1605	1605	0.19
A_g	1608	1608	0.00
A_g	1695	1695	0.00
B_u	1708	1708	0.69
A_u	1716	1716	5.10
B_g	1717	1717	0.00
A_g	1725	1725	0.00
B_u	1728	1728	2.06
A_g	3352	3352	0.00
B_u	3352	3352	6.37
A_g	3378	3378	0.00
B_u	3385	3385	10.46
B_g	3483	3483	0.00
A_u	3496	3496	5.67
A_g	3526	3526	0.00
B_u	3526	3526	5.67
B_g	3527	3527	0.00
A_u	3528	3528	9.23

Unscaled Zero Point Vibrational Energy (zpe) 32486.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32486.5 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/STO-3G

A	B	C
0.75937	0.11791	0.11060

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.434	0.648	0.000
C2	0.434	-0.648	0.000
C3	0.434	1.938	0.000
C4	-0.434	-1.938	0.000
H5	-1.088	0.647	0.888
H6	-1.088	0.647	-0.888
H7	1.088	-0.647	0.888
H8	1.088	-0.647	-0.888
H9	-0.204	2.835	0.000
H10	1.078	1.973	0.891
H11	1.078	1.973	-0.891
H12	0.204	-2.835	0.000
H13	-1.078	-1.973	0.891
H14	-1.078	-1.973	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5594	1.5549	2.5865	1.1031	1.1031	2.1865	2.1865	2.1990	2.1988	2.1988	3.5408	2.8425	2.8425
C2	1.5594		2.5865	1.5549	2.1865	2.1865	1.1031	1.1031	3.5408	2.8425	2.8425	2.1990	2.1988	2.1988
C3	1.5549	2.5865		3.9728	2.1848	2.1848	2.8106	2.8106	1.1000	1.0999	1.0999	4.7789	4.2872	4.2872
C4	2.5865	1.5549	3.9728		2.8106	2.8106	2.1848	2.1848	4.7789	4.2872	4.2872	1.1000	1.0999	1.0999
H5	1.1031	2.1865	2.1848	2.8106		1.7757	2.5319	3.0925	2.5218	2.5401	3.1010	3.8183	2.6199	3.1667
H6	1.1031	2.1865	2.1848	2.8106	1.7757		3.0925	2.5319	2.5218	3.1010	2.5401	3.8183	3.1667	2.6199
H7	2.1865	1.1031	2.8106	2.1848	2.5319	3.0925		1.7757	3.8183	2.6199	3.1667	2.5218	2.5401	3.1010
H8	2.1865	1.1031	2.8106	2.1848	3.0925	2.5319	1.7757		3.8183	3.1667	2.6199	2.5218	3.1010	2.5401
H9	2.1990	3.5408	1.1000	4.7789	2.5218	2.5218	3.8183	3.8183		1.7829	1.7829	5.6845	4.9675	4.9675
H10	2.1988	2.8425	1.0999	4.2872	2.5401	3.1010	2.6199	3.1667	1.7829		1.7818	4.9675	4.4969	4.8370
H11	2.1988	2.8425	1.0999	4.2872	3.1010	2.5401	3.1667	2.6199	1.7829	1.7818		4.9675	4.8370	4.4969
H12	3.5408	2.1990	4.7789	1.1000	3.8183	3.8183	2.5218	2.5218	5.6845	4.9675	4.9675		1.7829	1.7829
H13	2.8425	2.1988	4.2872	1.0999	2.6199	3.1667	2.5401	3.1010	4.9675	4.4969	4.8370	1.7829		1.7818
H14	2.8425	2.1988	4.2872	1.0999	3.1667	2.6199	3.1010	2.5401	4.9675	4.8370	4.4969	1.7829	1.7818

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.303	C1	C2	H7	109.212
C1	C2	H8	109.212	C1	C3	H9	110.680
C1	C3	H11	110.667	C1	C3	H12	31.148
C2	C1	C3	112.303	C2	C1	H5	109.212
C2	C1	H6	109.212	C2	C4	H10	17.456
C2	C4	H13	110.667	C2	C4	H14	110.667
C3	C1	H5	109.394	C3	C1	H6	109.394
C4	C2	H7	109.394	C4	C2	H8	109.394
H5	C1	H6	107.191	H7	C2	H8	107.191
H9	C3	H11	108.277	H9	C3	H12	141.827
H10	C4	H13	93.843	H10	C4	H14	113.806
H11	C3	H12	93.426	H13	C4	H14	108.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.200
4	C	-0.200
5	H	0.060
6	H	0.060
7	H	0.060
8	H	0.060
9	H	0.065
10	H	0.064
11	H	0.064
12	H	0.065
13	H	0.064
14	H	0.064

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	-26.511	-0.190	0.000
y	-0.190	-26.882	0.000
z	0.000	0.000	-26.177

Traceless
	x	y	z
x	0.018	-0.190	0.000
y	-0.190	-0.538	0.000
z	0.000	0.000	0.520

Polar
3z²-r²	1.040
x²-y²	0.371
xy	-0.190
xz	0.000
yz	0.000

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

	x	y	z
x	3.102	0.054	0.000
y	0.054	3.635	0.000
z	0.000	0.000	3.075

<r²> (average value of r²) Å²

<r²>	120.327
(<r²>)^1/2	10.969

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-156.268995
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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3533	2.91
2	A	3525	3525	0.03
3	A	3483	3483	2.10
4	A	3380	3380	5.77
5	A	3355	3355	2.65
6	A	1728	1728	0.00
7	A	1722	1722	1.87
8	A	1702	1702	0.08
9	A	1608	1608	0.13
10	A	1552	1552	0.67
11	A	1440	1440	0.33
12	A	1324	1324	0.08
13	A	1196	1196	0.08
14	A	1104	1104	0.36
15	A	924	924	0.13
16	A	871	871	2.37
17	A	328	328	0.11
18	A	255	255	0.01
19	A	109	109	0.00
20	B	3531	3531	4.95
21	B	3525	3525	5.95
22	B	3490	3490	4.71
23	B	3378	3378	4.99
24	B	3354	3354	2.87
25	B	1724	1724	2.65
26	B	1715	1715	3.30
27	B	1695	1695	0.05
28	B	1608	1608	0.87
29	B	1528	1528	12.82
30	B	1420	1420	0.58
31	B	1272	1272	3.17
32	B	1079	1079	1.75
33	B	1067	1067	2.51
34	B	827	827	5.42
35	B	454	454	0.58
36	B	210	210	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32507.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32507.1 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/STO-3G

A	B	C
0.75937	0.11791	0.11060

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

Geometric Data calculated at B2PLYP/STO-3G

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/STO-3G

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/STO-3G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)