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 PBE1PBE/STO-3G

	hartrees
Energy at 0K	-156.399360
Energy at 298.15K	-156.409816
HF Energy	-156.399360
Nuclear repulsion energy	129.641394

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 PBE1PBE/STO-3G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	123	108	0.00
A_u	214	189	0.00
B_g	251	221	0.00
B_u	270	239	0.32
A_g	444	392	0.00
A_u	796	702	8.98
B_g	891	786	0.00
A_g	938	827	0.00
A_u	1062	937	2.20
B_u	1081	953	9.25
B_u	1142	1008	0.97
A_g	1183	1043	0.00
A_g	1283	1131	0.00
B_g	1336	1178	0.00
A_u	1416	1249	0.15
B_g	1453	1281	0.00
B_u	1457	1286	7.16
A_g	1564	1379	0.00
B_u	1593	1405	1.09
A_g	1596	1408	0.00
A_g	1682	1483	0.00
B_u	1694	1494	0.90
A_u	1701	1501	8.01
B_g	1702	1501	0.00
A_g	1712	1510	0.00
B_u	1715	1513	5.06
A_g	3361	2965	0.00
B_u	3361	2965	4.90
A_g	3387	2988	0.00
B_u	3396	2995	8.36
B_g	3491	3079	0.00
A_u	3506	3093	3.47
A_g	3536	3119	0.00
B_u	3536	3120	3.04
B_g	3537	3120	0.00
A_u	3538	3120	5.57

Unscaled Zero Point Vibrational Energy (zpe) 32472.7 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 28644.2 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 PBE1PBE/STO-3G

A	B	C
0.76621	0.11951	0.11211

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	0.644	0.000
C2	0.430	-0.644	0.000
C3	0.430	1.925	0.000
C4	-0.430	-1.925	0.000
H5	-1.084	0.641	0.885
H6	-1.084	0.641	-0.885
H7	1.084	-0.641	0.885
H8	1.084	-0.641	-0.885
H9	-0.205	2.820	0.000
H10	1.074	1.959	0.889
H11	1.074	1.959	-0.889
H12	0.205	-2.820	0.000
H13	-1.074	-1.959	0.889
H14	-1.074	-1.959	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5484	1.5434	2.5682	1.1009	1.1009	2.1748	2.1748	2.1877	2.1870	2.1870	3.5210	2.8247	2.8247
C2	1.5484		2.5682	1.5434	2.1748	2.1748	1.1009	1.1009	3.5210	2.8247	2.8247	2.1877	2.1870	2.1870
C3	1.5434	2.5682		3.9444	2.1738	2.1738	2.7922	2.7922	1.0976	1.0976	1.0976	4.7496	4.2589	4.2589
C4	2.5682	1.5434	3.9444		2.7922	2.7922	2.1738	2.1738	4.7496	4.2589	4.2589	1.0976	1.0976	1.0976
H5	1.1009	2.1748	2.1738	2.7922		1.7710	2.5198	3.0799	2.5104	2.5287	3.0890	3.7981	2.6008	3.1484
H6	1.1009	2.1748	2.1738	2.7922	1.7710		3.0799	2.5198	2.5104	3.0890	2.5287	3.7981	3.1484	2.6008
H7	2.1748	1.1009	2.7922	2.1738	2.5198	3.0799		1.7710	3.7981	2.6008	3.1484	2.5104	2.5287	3.0890
H8	2.1748	1.1009	2.7922	2.1738	3.0799	2.5198	1.7710		3.7981	3.1484	2.6008	2.5104	3.0890	2.5287
H9	2.1877	3.5210	1.0976	4.7496	2.5104	2.5104	3.7981	3.7981		1.7789	1.7789	5.6541	4.9379	4.9379
H10	2.1870	2.8247	1.0976	4.2589	2.5287	3.0890	2.6008	3.1484	1.7789		1.7775	4.9379	4.4685	4.8091
H11	2.1870	2.8247	1.0976	4.2589	3.0890	2.5287	3.1484	2.6008	1.7789	1.7775		4.9379	4.8091	4.4685
H12	3.5210	2.1877	4.7496	1.0976	3.7981	3.7981	2.5104	2.5104	5.6541	4.9379	4.9379		1.7789	1.7789
H13	2.8247	2.1870	4.2589	1.0976	2.6008	3.1484	2.5287	3.0890	4.9379	4.4685	4.8091	1.7789		1.7775
H14	2.8247	2.1870	4.2589	1.0976	3.1484	2.6008	3.0890	2.5287	4.9379	4.8091	4.4685	1.7789	1.7775

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.331	C1	C2	H7	109.186
C1	C2	H8	109.186	C1	C3	H9	110.727
C1	C3	H11	110.676	C1	C3	H12	31.177
C2	C1	C3	112.331	C2	C1	H5	109.186
C2	C1	H6	109.186	C2	C4	H10	17.457
C2	C4	H13	110.676	C2	C4	H14	110.676
C3	C1	H5	109.450	C3	C1	H6	109.450
C4	C2	H7	109.450	C4	C2	H8	109.450
H5	C1	H6	107.097	H7	C2	H8	107.097
H9	C3	H11	108.265	H9	C3	H12	141.904
H10	C4	H13	93.833	H10	C4	H14	113.878
H11	C3	H12	93.408	H13	C4	H14	108.136

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.138
3	C	-0.234
4	C	-0.234
5	H	0.072
6	H	0.072
7	H	0.072
8	H	0.072
9	H	0.077
10	H	0.076
11	H	0.076
12	H	0.077
13	H	0.076
14	H	0.076

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	-26.206	-0.191	0.000
y	-0.191	-26.584	0.000
z	0.000	0.000	-25.871

Traceless
	x	y	z
x	0.022	-0.191	0.000
y	-0.191	-0.546	0.000
z	0.000	0.000	0.524

Polar
3z²-r²	1.048
x²-y²	0.378
xy	-0.191
xz	0.000
yz	0.000

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

	x	y	z
x	3.056	0.050	0.000
y	0.050	3.558	0.000
z	0.000	0.000	3.031

<r²> (average value of r²) Å²

<r²>	118.841
(<r²>)^1/2	10.901

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-156.398349
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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3126	1.72
2	A	3535	3118	0.01
3	A	3493	3081	1.30
4	A	3389	2990	4.44
5	A	3365	2968	2.07
6	A	1714	1512	0.05
7	A	1708	1506	3.44
8	A	1687	1488	0.00
9	A	1596	1407	1.27
10	A	1544	1362	0.18
11	A	1434	1265	0.51
12	A	1318	1163	0.07
13	A	1206	1063	0.12
14	A	1100	970	0.35
15	A	928	819	0.04
16	A	871	768	3.72
17	A	328	290	0.18
18	A	253	223	0.02
19	A	108	95	0.00
20	B	3541	3124	2.76
21	B	3536	3119	3.32
22	B	3500	3087	2.93
23	B	3389	2989	3.87
24	B	3364	2967	2.15
25	B	1710	1508	5.19
26	B	1700	1500	5.45
27	B	1681	1483	0.20
28	B	1596	1408	2.37
29	B	1518	1339	7.48
30	B	1413	1247	0.66
31	B	1268	1119	4.04
32	B	1078	951	0.54
33	B	1071	944	6.07
34	B	823	726	8.13
35	B	454	400	0.97
36	B	209	185	0.03

Unscaled Zero Point Vibrational Energy (zpe) 32484.1 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 28654.3 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 PBE1PBE/STO-3G

A	B	C
0.76621	0.11951	0.11211

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

Geometric Data calculated at PBE1PBE/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: PBE1PBE/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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)