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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-158.224364
Energy at 298.15K	-158.234879
HF Energy	-158.224364
Nuclear repulsion energy	129.814113

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 PBEPBEultrafine/6-31G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	119	0.00
A_u	221	218	0.00
B_u	250	247	0.08
B_g	261	257	0.00
A_g	415	409	0.00
A_u	719	709	5.06
B_g	788	777	0.00
A_g	829	818	0.00
A_u	935	922	1.65
B_u	954	941	8.01
B_u	1009	995	0.09
A_g	1056	1042	0.00
A_g	1140	1125	0.00
B_g	1173	1157	0.00
A_u	1253	1235	0.04
B_u	1278	1261	5.00
B_g	1295	1278	0.00
A_g	1356	1337	0.00
A_g	1373	1354	0.00
B_u	1376	1357	3.73
A_g	1449	1430	0.00
B_u	1455	1435	1.40
B_g	1464	1444	0.00
A_u	1465	1445	12.76
A_g	1471	1451	0.00
B_u	1476	1456	5.79
A_g	2956	2915	0.00
B_u	2964	2924	46.80
B_u	2977	2936	75.64
A_g	2977	2936	0.00
B_g	2985	2944	0.00
A_u	3008	2967	28.34
B_g	3050	3009	0.00
A_u	3053	3011	95.16
A_g	3059	3017	0.00
B_u	3060	3018	67.61

Unscaled Zero Point Vibrational Energy (zpe) 28335.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 27946.8 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 PBEPBEultrafine/6-31G**

A	B	C
0.77523	0.11974	0.11248

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.642	0.000
C2	0.422	-0.642	0.000
C3	0.422	1.921	0.000
C4	-0.422	-1.921	0.000
H5	-1.089	0.636	0.883
H6	-1.089	0.636	-0.883
H7	1.089	-0.636	0.883
H8	1.089	-0.636	-0.883
H9	-0.209	2.825	0.000
H10	1.073	1.969	0.889
H11	1.073	1.969	-0.889
H12	0.209	-2.825	0.000
H13	-1.073	-1.969	0.889
H14	-1.073	-1.969	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5352	1.5325	2.5628	1.1067	1.1067	2.1664	2.1664	2.1940	2.1883	2.1883	3.5236	2.8341	2.8341
C2	1.5352		2.5628	1.5325	2.1664	2.1664	1.1067	1.1067	3.5236	2.8341	2.8341	2.1940	2.1883	2.1883
C3	1.5325	2.5628		3.9341	2.1709	2.1709	2.7866	2.7866	1.1022	1.1036	1.1036	4.7513	4.2618	4.2618
C4	2.5628	1.5325	3.9341		2.7866	2.7866	2.1709	2.1709	4.7513	4.2618	4.2618	1.1022	1.1036	1.1036
H5	1.1067	2.1664	2.1709	2.7866		1.7654	2.5223	3.0788	2.5190	2.5405	3.0973	3.8007	2.6054	3.1508
H6	1.1067	2.1664	2.1709	2.7866	1.7654		3.0788	2.5223	2.5190	3.0973	2.5405	3.8007	3.1508	2.6054
H7	2.1664	1.1067	2.7866	2.1709	2.5223	3.0788		1.7654	3.8007	2.6054	3.1508	2.5190	2.5405	3.0973
H8	2.1664	1.1067	2.7866	2.1709	3.0788	2.5223	1.7654		3.8007	3.1508	2.6054	2.5190	3.0973	2.5405
H9	2.1940	3.5236	1.1022	4.7513	2.5190	2.5190	3.8007	3.8007		1.7801	1.7801	5.6659	4.9522	4.9522
H10	2.1883	2.8341	1.1036	4.2618	2.5405	3.0973	2.6054	3.1508	1.7801		1.7782	4.9522	4.4858	4.8254
H11	2.1883	2.8341	1.1036	4.2618	3.0973	2.5405	3.1508	2.6054	1.7801	1.7782		4.9522	4.8254	4.4858
H12	3.5236	2.1940	4.7513	1.1022	3.8007	3.8007	2.5190	2.5190	5.6659	4.9522	4.9522		1.7801	1.7801
H13	2.8341	2.1883	4.2618	1.1036	2.6054	3.1508	2.5405	3.0973	4.9522	4.4858	4.8254	1.7801		1.7782
H14	2.8341	2.1883	4.2618	1.1036	3.1508	2.6054	3.0973	2.5405	4.9522	4.8254	4.4858	1.7801	1.7782

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.318	C1	C2	H7	109.094
C1	C2	H8	109.094	C1	C3	H9	111.712
C1	C3	H11	111.179	C1	C3	H12	30.814
C2	C1	C3	113.318	C2	C1	H5	109.094
C2	C1	H6	109.094	C2	C4	H10	17.186
C2	C4	H13	111.179	C2	C4	H14	111.179
C3	C1	H5	109.626	C3	C1	H6	109.626
C4	C2	H7	109.626	C4	C2	H8	109.626
H5	C1	H6	105.807	H7	C2	H8	105.807
H9	C3	H11	107.606	H9	C3	H12	142.526
H10	C4	H13	94.522	H10	C4	H14	114.520
H11	C3	H12	94.003	H13	C4	H14	107.350

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.204
2	C	-0.204
3	C	-0.367
4	C	-0.367
5	H	0.109
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.116
10	H	0.118
11	H	0.118
12	H	0.116
13	H	0.118
14	H	0.118

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	-28.210	-0.259	0.000
y	-0.259	-28.453	0.000
z	0.000	0.000	-27.732

Traceless
	x	y	z
x	-0.117	-0.259	0.000
y	-0.259	-0.482	0.000
z	0.000	0.000	0.599

Polar
3z²-r²	1.199
x²-y²	0.243
xy	-0.259
xz	0.000
yz	0.000

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

	x	y	z
x	6.461	0.186	0.000
y	0.186	7.769	0.000
z	0.000	0.000	6.256

<r²> (average value of r²) Å²

<r²>	119.886
(<r²>)^1/2	10.949

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-158.223211
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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3022	29.71
2	A	3054	3012	5.34
3	A	3002	2961	25.89
4	A	2980	2939	26.90
5	A	2962	2921	19.67
6	A	1477	1456	1.35
7	A	1470	1450	3.82
8	A	1450	1430	0.00
9	A	1375	1357	2.65
10	A	1340	1322	0.92
11	A	1278	1260	0.20
12	A	1160	1144	0.02
13	A	1075	1060	0.04
14	A	967	954	0.27
15	A	820	809	0.01
16	A	778	767	2.18
17	A	317	313	0.05
18	A	255	252	0.01
19	A	116	114	0.01
20	B	3060	3018	50.94
21	B	3054	3013	70.94
22	B	3007	2966	28.76
23	B	2978	2937	23.25
24	B	2962	2922	29.39
25	B	1471	1451	8.31
26	B	1463	1443	8.13
27	B	1446	1426	0.35
28	B	1376	1357	7.42
29	B	1328	1309	4.03
30	B	1254	1237	0.75
31	B	1123	1108	3.35
32	B	956	943	1.82
33	B	942	929	3.27
34	B	730	720	5.40
35	B	424	418	0.68
36	B	216	213	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28364.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 27976.2 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 PBEPBEultrafine/6-31G**

A	B	C
0.77523	0.11974	0.11248

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

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

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)