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 PBEPBE/6-311G*

	hartrees
Energy at 0K	-158.243814
Energy at 298.15K	-158.254322
HF Energy	-158.243814
Nuclear repulsion energy	129.933779

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 PBEPBE/6-311G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	123	0.01
A_u	213	210	0.00
B_u	250	247	0.02
B_g	252	249	0.00
A_g	416	411	0.00
A_u	718	711	4.51
B_g	792	784	0.00
A_g	827	818	0.00
A_u	942	932	1.41
B_u	955	945	8.27
B_u	1008	997	0.08
A_g	1055	1044	0.00
A_g	1139	1128	0.00
B_g	1174	1162	0.00
A_u	1261	1248	0.08
B_u	1283	1270	1.66
B_g	1307	1293	0.00
A_g	1355	1341	0.00
A_g	1373	1359	0.00
B_u	1376	1362	8.77
A_g	1452	1437	0.00
B_u	1459	1443	2.07
B_g	1468	1453	0.00
A_u	1470	1455	19.35
A_g	1475	1460	0.00
B_u	1480	1465	12.74
A_g	2942	2912	0.00
B_u	2951	2921	49.94
B_u	2962	2931	95.21
A_g	2963	2932	0.00
B_g	2964	2933	0.00
A_u	2988	2957	25.36
B_g	3027	2995	0.00
A_u	3030	2999	129.28
A_g	3035	3003	0.00
B_u	3035	3004	88.60

Unscaled Zero Point Vibrational Energy (zpe) 28258.7 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 27964.8 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 PBEPBE/6-311G*

A	B	C
0.77703	0.11995	0.11267

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.641	0.000
C2	0.421	-0.641	0.000
C3	0.421	1.919	0.000
C4	-0.421	-1.919	0.000
H5	-1.089	0.636	0.881
H6	-1.089	0.636	-0.881
H7	1.089	-0.636	0.881
H8	1.089	-0.636	-0.881
H9	-0.209	2.823	0.000
H10	1.072	1.970	0.888
H11	1.072	1.970	-0.888
H12	0.209	-2.823	0.000
H13	-1.072	-1.970	0.888
H14	-1.072	-1.970	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5334	1.5309	2.5603	1.1056	1.1056	2.1646	2.1646	2.1921	2.1876	2.1876	3.5203	2.8337	2.8337
C2	1.5334		2.5603	1.5309	2.1646	2.1646	1.1056	1.1056	3.5203	2.8337	2.8337	2.1921	2.1876	2.1876
C3	1.5309	2.5603		3.9301	2.1685	2.1685	2.7843	2.7843	1.1013	1.1025	1.1025	4.7468	4.2599	4.2599
C4	2.5603	1.5309	3.9301		2.7843	2.7843	2.1685	2.1685	4.7468	4.2599	4.2599	1.1013	1.1025	1.1025
H5	1.1056	2.1646	2.1685	2.7843		1.7626	2.5214	3.0764	2.5162	2.5396	3.0951	3.7978	2.6061	3.1499
H6	1.1056	2.1646	2.1685	2.7843	1.7626		3.0764	2.5214	2.5162	3.0951	2.5396	3.7978	3.1499	2.6061
H7	2.1646	1.1056	2.7843	2.1685	2.5214	3.0764		1.7626	3.7978	2.6061	3.1499	2.5162	2.5396	3.0951
H8	2.1646	1.1056	2.7843	2.1685	3.0764	2.5214	1.7626		3.7978	3.1499	2.6061	2.5162	3.0951	2.5396
H9	2.1921	3.5203	1.1013	4.7468	2.5162	2.5162	3.7978	3.7978		1.7770	1.7770	5.6608	4.9501	4.9501
H10	2.1876	2.8337	1.1025	4.2599	2.5396	3.0951	2.6061	3.1499	1.7770		1.7760	4.9501	4.4861	4.8248
H11	2.1876	2.8337	1.1025	4.2599	3.0951	2.5396	3.1499	2.6061	1.7770	1.7760		4.9501	4.8248	4.4861
H12	3.5203	2.1921	4.7468	1.1013	3.7978	3.7978	2.5162	2.5162	5.6608	4.9501	4.9501		1.7770	1.7770
H13	2.8337	2.1876	4.2599	1.1025	2.6061	3.1499	2.5396	3.0951	4.9501	4.4861	4.8248	1.7770		1.7760
H14	2.8337	2.1876	4.2599	1.1025	3.1499	2.6061	3.0951	2.5396	4.9501	4.8248	4.4861	1.7770	1.7760

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.340	C1	C2	H7	109.137
C1	C2	H8	109.137	C1	C3	H9	111.738
C1	C3	H11	111.304	C1	C3	H12	30.805
C2	C1	C3	113.340	C2	C1	H5	109.137
C2	C1	H6	109.137	C2	C4	H10	17.182
C2	C4	H13	111.304	C2	C4	H14	111.304
C3	C1	H5	109.617	C3	C1	H6	109.617
C4	C2	H7	109.617	C4	C2	H8	109.617
H5	C1	H6	105.707	H7	C2	H8	105.707
H9	C3	H11	107.482	H9	C3	H12	142.543
H10	C4	H13	94.657	H10	C4	H14	114.644
H11	C3	H12	94.143	H13	C4	H14	107.304

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.413
2	C	-0.413
3	C	-0.635
4	C	-0.635
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206
9	H	0.215
10	H	0.211
11	H	0.211
12	H	0.215
13	H	0.211
14	H	0.211

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	-29.059	-0.431	0.000
y	-0.431	-29.411	0.000
z	0.000	0.000	-28.287

Traceless
	x	y	z
x	-0.210	-0.431	0.000
y	-0.431	-0.738	0.000
z	0.000	0.000	0.948

Polar
3z²-r²	1.896
x²-y²	0.352
xy	-0.431
xz	0.000
yz	0.000

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

	x	y	z
x	6.984	0.244	0.000
y	0.244	8.342	0.000
z	0.000	0.000	6.643

<r²> (average value of r²) Å²

<r²>	120.219
(<r²>)^1/2	10.964

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-158.242615
Energy at 298.15K
Nuclear repulsion energy	131.694309

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3011	44.41
2	A	3030	2998	3.00
3	A	2981	2950	30.06
4	A	2966	2935	34.46
5	A	2945	2915	18.68
6	A	1484	1468	2.41
7	A	1473	1458	6.40
8	A	1452	1437	0.12
9	A	1377	1363	5.59
10	A	1337	1323	0.64
11	A	1283	1269	0.29
12	A	1160	1148	0.03
13	A	1073	1062	0.12
14	A	969	959	0.28
15	A	819	811	0.00
16	A	776	768	2.21
17	A	314	310	0.02
18	A	264	261	0.02
19	A	109	107	0.01
20	B	3037	3005	58.91
21	B	3031	2999	97.23
22	B	2985	2954	35.58
23	B	2964	2933	27.54
24	B	2947	2916	33.30
25	B	1476	1460	13.82
26	B	1468	1453	13.39
27	B	1449	1434	0.81
28	B	1376	1361	8.89
29	B	1332	1318	1.23
30	B	1258	1245	0.47
31	B	1122	1110	2.70
32	B	955	945	1.89
33	B	944	934	3.60
34	B	728	720	5.07
35	B	422	417	0.47
36	B	208	206	0.07

Unscaled Zero Point Vibrational Energy (zpe) 28276.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 27982.8 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 PBEPBE/6-311G*

A	B	C
0.77703	0.11995	0.11267

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

Geometric Data calculated at PBEPBE/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: PBEPBE/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: PBEPBE/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)