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 B1B95/3-21G

	hartrees
Energy at 0K	-157.488581
Energy at 298.15K	-157.499257
HF Energy	-157.488581
Nuclear repulsion energy	130.527019

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 B1B95/3-21G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	127	122	0.00
A_u	216	207	0.00
B_g	257	246	0.00
B_u	258	247	0.14
A_g	431	412	0.00
A_u	755	722	7.46
B_g	841	805	0.00
A_g	854	817	0.00
B_u	1004	961	7.65
A_u	1007	963	3.12
B_u	1033	988	8.43
A_g	1072	1026	0.00
A_g	1196	1144	0.00
B_g	1239	1186	0.00
A_u	1331	1273	0.00
B_u	1360	1301	0.20
B_g	1373	1313	0.00
A_g	1404	1343	0.00
B_u	1459	1396	16.12
A_g	1460	1397	0.00
A_g	1546	1479	0.00
B_u	1552	1485	2.34
B_g	1564	1496	0.00
A_u	1565	1498	20.50
A_g	1569	1501	0.00
B_u	1571	1503	14.45
A_g	3063	2931	0.00
B_u	3069	2936	27.76
A_g	3070	2937	0.00
B_u	3074	2941	64.10
B_g	3092	2958	0.00
A_u	3115	2980	4.94
B_g	3143	3007	0.00
A_g	3147	3011	0.00
B_u	3147	3011	61.90
A_u	3149	3013	95.77

Unscaled Zero Point Vibrational Energy (zpe) 29555.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28276.1 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 B1B95/3-21G

A	B	C
0.77207	0.12171	0.11410

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	0.636	0.000
C2	0.430	-0.636	0.000
C3	0.430	1.907	0.000
C4	-0.430	-1.907	0.000
H5	-1.081	0.627	0.882
H6	-1.081	0.627	-0.882
H7	1.081	-0.627	0.882
H8	1.081	-0.627	-0.882
H9	-0.190	2.807	0.000
H10	1.072	1.933	0.885
H11	1.072	1.933	-0.885
H12	0.190	-2.807	0.000
H13	-1.072	-1.933	0.885
H14	-1.072	-1.933	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5348	1.5342	2.5425	1.0960	1.0960	2.1572	2.1572	2.1843	2.1726	2.1726	3.4981	2.7916	2.7916
C2	1.5348		2.5425	1.5342	2.1572	2.1572	1.0960	1.0960	3.4981	2.7916	2.7916	2.1843	2.1726	2.1726
C3	1.5342	2.5425		3.9090	2.1669	2.1669	2.7607	2.7607	1.0930	1.0940	1.0940	4.7197	4.2164	4.2164
C4	2.5425	1.5342	3.9090		2.7607	2.7607	2.1669	2.1669	4.7197	4.2164	4.2164	1.0930	1.0940	1.0940
H5	1.0960	2.1572	2.1669	2.7607		1.7634	2.4988	3.0584	2.5143	2.5173	3.0756	3.7663	2.5598	3.1105
H6	1.0960	2.1572	2.1669	2.7607	1.7634		3.0584	2.4988	2.5143	3.0756	2.5173	3.7663	3.1105	2.5598
H7	2.1572	1.0960	2.7607	2.1669	2.4988	3.0584		1.7634	3.7663	2.5598	3.1105	2.5143	2.5173	3.0756
H8	2.1572	1.0960	2.7607	2.1669	3.0584	2.4988	1.7634		3.7663	3.1105	2.5598	2.5143	3.0756	2.5173
H9	2.1843	3.4981	1.0930	4.7197	2.5143	2.5143	3.7663	3.7663		1.7723	1.7723	5.6267	4.9014	4.9014
H10	2.1726	2.7916	1.0940	4.2164	2.5173	3.0756	2.5598	3.1105	1.7723		1.7707	4.9014	4.4198	4.7613
H11	2.1726	2.7916	1.0940	4.2164	3.0756	2.5173	3.1105	2.5598	1.7723	1.7707		4.9014	4.7613	4.4198
H12	3.4981	2.1843	4.7197	1.0930	3.7663	3.7663	2.5143	2.5143	5.6267	4.9014	4.9014		1.7723	1.7723
H13	2.7916	2.1726	4.2164	1.0940	2.5598	3.1105	2.5173	3.0756	4.9014	4.4198	4.7613	1.7723		1.7707
H14	2.7916	2.1726	4.2164	1.0940	3.1105	2.5598	3.0756	2.5173	4.9014	4.7613	4.4198	1.7723	1.7707

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.879	C1	C2	H7	109.027
C1	C2	H8	109.027	C1	C3	H9	111.381
C1	C3	H11	110.391	C1	C3	H12	31.159
C2	C1	C3	111.879	C2	C1	H5	109.027
C2	C1	H6	109.027	C2	C4	H10	17.492
C2	C4	H13	110.391	C2	C4	H14	110.391
C3	C1	H5	109.828	C3	C1	H6	109.828
C4	C2	H7	109.828	C4	C2	H8	109.828
H5	C1	H6	107.129	H7	C2	H8	107.129
H9	C3	H11	108.262	H9	C3	H12	142.541
H10	C4	H13	93.478	H10	C4	H14	113.611
H11	C3	H12	93.064	H13	C4	H14	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.421
2	C	-0.421
3	C	-0.603
4	C	-0.603
5	H	0.206
6	H	0.206
7	H	0.206
8	H	0.206
9	H	0.205
10	H	0.204
11	H	0.204
12	H	0.205
13	H	0.204
14	H	0.204

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	-28.182	-0.224	0.000
y	-0.224	-28.373	0.000
z	0.000	0.000	-27.709

Traceless
	x	y	z
x	-0.141	-0.224	0.000
y	-0.224	-0.427	0.000
z	0.000	0.000	0.568

Polar
3z²-r²	1.136
x²-y²	0.191
xy	-0.224
xz	0.000
yz	0.000

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

	x	y	z
x	5.839	0.145	0.000
y	0.145	6.915	0.000
z	0.000	0.000	5.716

<r²> (average value of r²) Å²

<r²>	118.305
(<r²>)^1/2	10.877

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-157.487985
Energy at 298.15K
Nuclear repulsion energy	132.595831

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3023	32.27
2	A	3145	3009	0.28
3	A	3106	2971	16.06
4	A	3076	2942	18.91
5	A	3069	2936	17.56
6	A	1582	1513	5.23
7	A	1565	1497	4.37
8	A	1543	1476	1.07
9	A	1464	1401	9.82
10	A	1393	1332	0.64
11	A	1348	1289	0.78
12	A	1223	1170	0.00
13	A	1102	1054	0.07
14	A	1020	976	0.46
15	A	855	818	0.57
16	A	812	777	2.90
17	A	325	311	0.12
18	A	298	285	0.01
19	A	99	95	0.01
20	B	3149	3013	62.87
21	B	3146	3010	58.94
22	B	3112	2977	11.77
23	B	3072	2939	17.95
24	B	3067	2934	19.85
25	B	1569	1501	12.57
26	B	1562	1494	16.66
27	B	1544	1477	1.66
28	B	1451	1388	9.58
29	B	1414	1352	1.05
30	B	1328	1271	0.29
31	B	1180	1129	4.72
32	B	1010	966	6.31
33	B	976	933	3.18
34	B	767	734	8.15
35	B	433	415	1.05
36	B	206	197	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29583.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 28302.6 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 B1B95/3-21G

A	B	C
0.77207	0.12171	0.11410

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

Geometric Data calculated at B1B95/3-21G

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: B1B95/3-21G

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: B1B95/3-21G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)