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	-158.211257
Energy at 298.15K	-158.221772
HF Energy	-158.211257
Nuclear repulsion energy	129.753111

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	120	118	0.00
A_u	222	218	0.00
B_u	251	247	0.08
B_g	261	257	0.00
A_g	415	408	0.00
A_u	723	711	5.04
B_g	793	780	0.00
A_g	833	819	0.00
A_u	942	926	1.68
B_u	960	944	8.10
B_u	1014	997	0.14
A_g	1060	1043	0.00
A_g	1148	1129	0.00
B_g	1183	1163	0.00
A_u	1263	1242	0.05
B_u	1290	1269	5.03
B_g	1305	1283	0.00
A_g	1367	1344	0.00
A_g	1388	1365	0.00
B_u	1391	1368	4.19
A_g	1466	1442	0.00
B_u	1472	1448	1.57
B_g	1481	1457	0.00
A_u	1483	1458	13.88
A_g	1488	1464	0.00
B_u	1493	1469	6.45
A_g	2954	2906	0.00
B_u	2963	2914	50.00
B_u	2977	2928	75.84
A_g	2978	2929	0.00
B_g	2981	2932	0.00
A_u	3005	2955	29.04
B_g	3047	2997	0.00
A_u	3050	3000	101.50
A_g	3055	3005	0.00
B_u	3056	3006	72.16

Unscaled Zero Point Vibrational Energy (zpe) 28438.6 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 27969.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.77381	0.11971	0.11245

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	0.641	0.000
C2	0.422	-0.641	0.000
C3	0.422	1.921	0.000
C4	-0.422	-1.921	0.000
H5	-1.089	0.636	0.884
H6	-1.089	0.636	-0.884
H7	1.089	-0.636	0.884
H8	1.089	-0.636	-0.884
H9	-0.211	2.826	0.000
H10	1.074	1.969	0.890
H11	1.074	1.969	-0.890
H12	0.211	-2.826	0.000
H13	-1.074	-1.969	0.890
H14	-1.074	-1.969	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5355	1.5330	2.5630	1.1078	1.1078	2.1676	2.1676	2.1947	2.1894	2.1894	3.5247	2.8343	2.8343
C2	1.5355		2.5630	1.5330	2.1676	2.1676	1.1078	1.1078	3.5247	2.8343	2.8343	2.1947	2.1894	2.1894
C3	1.5330	2.5630		3.9345	2.1718	2.1718	2.7875	2.7875	1.1036	1.1049	1.1049	4.7521	4.2623	4.2623
C4	2.5630	1.5330	3.9345		2.7875	2.7875	2.1718	2.1718	4.7521	4.2623	4.2623	1.1036	1.1049	1.1049
H5	1.1078	2.1676	2.1718	2.7875		1.7680	2.5234	3.0811	2.5195	2.5411	3.0993	3.8026	2.6055	3.1523
H6	1.1078	2.1676	2.1718	2.7875	1.7680		3.0811	2.5234	2.5195	3.0993	2.5411	3.8026	3.1523	2.6055
H7	2.1676	1.1078	2.7875	2.1718	2.5234	3.0811		1.7680	3.8026	2.6055	3.1523	2.5195	2.5411	3.0993
H8	2.1676	1.1078	2.7875	2.1718	3.0811	2.5234	1.7680		3.8026	3.1523	2.6055	2.5195	3.0993	2.5411
H9	2.1947	3.5247	1.1036	4.7521	2.5195	2.5195	3.8026	3.8026		1.7827	1.7827	5.6676	4.9529	4.9529
H10	2.1894	2.8343	1.1049	4.2623	2.5411	3.0993	2.6055	3.1523	1.7827		1.7808	4.9529	4.4860	4.8265
H11	2.1894	2.8343	1.1049	4.2623	3.0993	2.5411	3.1523	2.6055	1.7827	1.7808		4.9529	4.8265	4.4860
H12	3.5247	2.1947	4.7521	1.1036	3.8026	3.8026	2.5195	2.5195	5.6676	4.9529	4.9529		1.7827	1.7827
H13	2.8343	2.1894	4.2623	1.1049	2.6055	3.1523	2.5411	3.0993	4.9529	4.4860	4.8265	1.7827		1.7808
H14	2.8343	2.1894	4.2623	1.1049	3.1523	2.6055	3.0993	2.5411	4.9529	4.8265	4.4860	1.7827	1.7808

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.282	C1	C2	H7	109.105
C1	C2	H8	109.105	C1	C3	H9	111.651
C1	C3	H11	111.155	C1	C3	H12	30.841
C2	C1	C3	113.282	C2	C1	H5	109.105
C2	C1	H6	109.105	C2	C4	H10	17.199
C2	C4	H13	111.155	C2	C4	H14	111.155
C3	C1	H5	109.601	C3	C1	H6	109.601
C4	C2	H7	109.601	C4	C2	H8	109.601
H5	C1	H6	105.879	H7	C2	H8	105.879
H9	C3	H11	107.642	H9	C3	H12	142.492
H10	C4	H13	94.484	H10	C4	H14	114.513
H11	C3	H12	93.971	H13	C4	H14	107.396

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.271
2	C	-0.271
3	C	-0.482
4	C	-0.482
5	H	0.144
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155

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	-28.230	-0.301	0.000
y	-0.301	-28.541	0.000
z	0.000	0.000	-27.688

Traceless
	x	y	z
x	-0.115	-0.301	0.000
y	-0.301	-0.582	0.000
z	0.000	0.000	0.697

Polar
3z²-r²	1.394
x²-y²	0.311
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	6.363	0.176	0.000
y	0.176	7.625	0.000
z	0.000	0.000	6.172

<r²> (average value of r²) Å²

<r²>	119.947
(<r²>)^1/2	10.952

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-158.210088
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	3061	3011	32.65
2	A	3051	3000	4.66
3	A	2998	2949	27.11
4	A	2981	2932	27.97
5	A	2961	2912	19.66
6	A	1494	1470	1.45
7	A	1487	1463	4.17
8	A	1467	1443	0.00
9	A	1391	1368	2.86
10	A	1351	1328	0.99
11	A	1288	1266	0.21
12	A	1170	1150	0.02
13	A	1080	1062	0.03
14	A	974	958	0.29
15	A	824	811	0.01
16	A	782	769	2.19
17	A	317	312	0.05
18	A	257	253	0.01
19	A	115	114	0.01
20	B	3056	3006	53.77
21	B	3051	3001	76.25
22	B	3003	2954	31.15
23	B	2979	2929	23.04
24	B	2961	2912	29.77
25	B	1489	1464	9.30
26	B	1480	1456	8.72
27	B	1464	1439	0.33
28	B	1391	1368	7.47
29	B	1341	1319	4.48
30	B	1264	1243	0.72
31	B	1131	1112	3.36
32	B	960	945	1.66
33	B	949	933	3.43
34	B	734	722	5.41
35	B	424	417	0.68
36	B	216	213	0.06

Unscaled Zero Point Vibrational Energy (zpe) 28470.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 28000.6 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
0.77381	0.11971	0.11245

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)