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 B3LYP/CEP-31G

	hartrees
Energy at 0K	-28.583980
Energy at 298.15K	-28.594499
HF Energy	-28.583980
Nuclear repulsion energy	76.079660

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 B3LYP/CEP-31G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	119	115	0.00
A_u	205	199	0.01
B_g	238	231	0.00
B_u	252	244	0.19
A_g	416	403	0.00
A_u	733	710	8.88
B_g	810	784	0.00
A_g	837	811	0.00
A_u	966	935	2.63
B_u	983	952	14.72
B_u	1020	988	0.64
A_g	1075	1041	0.00
A_g	1171	1134	0.00
B_g	1198	1160	0.00
A_u	1285	1244	0.00
B_g	1323	1282	0.00
B_u	1326	1284	1.22
A_g	1391	1347	0.00
A_g	1422	1377	0.00
B_u	1424	1379	13.69
A_g	1501	1454	0.00
B_u	1504	1457	2.41
B_g	1509	1461	0.00
A_u	1510	1462	20.08
A_g	1516	1468	0.00
B_u	1522	1474	16.73
A_g	3014	2919	0.00
B_u	3021	2926	156.80
B_u	3023	2927	44.17
A_g	3025	2930	0.00
B_g	3045	2949	0.00
A_u	3072	2975	18.13
B_g	3104	3006	0.00
A_g	3105	3007	0.00
B_u	3107	3008	171.73
A_u	3114	3016	271.14

Unscaled Zero Point Vibrational Energy (zpe) 28942.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 28027.6 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 B3LYP/CEP-31G

A	B	C
0.75893	0.11732	0.11008

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.432	0.648	0.000
C2	0.432	-0.648	0.000
C3	0.432	1.943	0.000
C4	-0.432	-1.943	0.000
H5	-1.095	0.643	0.887
H6	-1.095	0.643	-0.887
H7	1.095	-0.643	0.887
H8	1.095	-0.643	-0.887
H9	-0.199	2.850	0.000
H10	1.083	1.982	0.893
H11	1.083	1.982	-0.893
H12	0.199	-2.850	0.000
H13	-1.083	-1.982	0.893
H14	-1.083	-1.982	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5574	1.5559	2.5910	1.1078	1.1078	2.1875	2.1875	2.2144	2.2071	2.2071	3.5548	2.8533	2.8533
C2	1.5574		2.5910	1.5559	2.1875	2.1875	1.1078	1.1078	3.5548	2.8533	2.8533	2.2144	2.2071	2.2071
C3	1.5559	2.5910		3.9802	2.1923	2.1923	2.8133	2.8133	1.1049	1.1060	1.1060	4.7987	4.3008	4.3008
C4	2.5910	1.5559	3.9802		2.8133	2.8133	2.1923	2.1923	4.7987	4.3008	4.3008	1.1049	1.1060	1.1060
H5	1.1078	2.1875	2.1923	2.8133		1.7739	2.5402	3.0983	2.5419	2.5570	3.1154	3.8296	2.6256	3.1719
H6	1.1078	2.1875	2.1923	2.8133	1.7739		3.0983	2.5402	2.5419	3.1154	2.5570	3.8296	3.1719	2.6256
H7	2.1875	1.1078	2.8133	2.1923	2.5402	3.0983		1.7739	3.8296	2.6256	3.1719	2.5419	2.5570	3.1154
H8	2.1875	1.1078	2.8133	2.1923	3.0983	2.5402	1.7739		3.8296	3.1719	2.6256	2.5419	3.1154	2.5570
H9	2.2144	3.5548	1.1049	4.7987	2.5419	2.5419	3.8296	3.8296		1.7871	1.7871	5.7145	4.9933	4.9933
H10	2.2071	2.8533	1.1060	4.3008	2.5570	3.1154	2.6256	3.1719	1.7871		1.7854	4.9933	4.5179	4.8579
H11	2.2071	2.8533	1.1060	4.3008	3.1154	2.5570	3.1719	2.6256	1.7871	1.7854		4.9933	4.8579	4.5179
H12	3.5548	2.2144	4.7987	1.1049	3.8296	3.8296	2.5419	2.5419	5.7145	4.9933	4.9933		1.7871	1.7871
H13	2.8533	2.2071	4.3008	1.1060	2.6256	3.1719	2.5570	3.1154	4.9933	4.5179	4.8579	1.7871		1.7854
H14	2.8533	2.2071	4.3008	1.1060	3.1719	2.6256	3.1154	2.5570	4.9933	4.8579	4.5179	1.7871	1.7854

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.660	C1	C2	H7	109.164
C1	C2	H8	109.164	C1	C3	H9	111.533
C1	C3	H11	110.891	C1	C3	H12	30.909
C2	C1	C3	112.660	C2	C1	H5	109.164
C2	C1	H6	109.164	C2	C4	H10	17.309
C2	C4	H13	110.891	C2	C4	H14	110.891
C3	C1	H5	109.635	C3	C1	H6	109.635
C4	C2	H7	109.635	C4	C2	H8	109.635
H5	C1	H6	106.387	H7	C2	H8	106.387
H9	C3	H11	107.864	H9	C3	H12	142.442
H10	C4	H13	94.164	H10	C4	H14	114.059
H11	C3	H12	93.685	H13	C4	H14	107.636

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.203
3	C	-0.422
4	C	-0.422
5	H	0.108
6	H	0.108
7	H	0.108
8	H	0.108
9	H	0.161
10	H	0.124
11	H	0.124
12	H	0.161
13	H	0.124
14	H	0.124

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	-28.126	-0.410	0.000
y	-0.410	-28.748	0.000
z	0.000	0.000	-27.287

Traceless
	x	y	z
x	-0.109	-0.410	0.000
y	-0.410	-1.041	0.000
z	0.000	0.000	1.150

Polar
3z²-r²	2.301
x²-y²	0.622
xy	-0.410
xz	0.000
yz	0.000

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

	x	y	z
x	6.005	0.334	0.000
y	0.334	7.513	0.000
z	0.000	0.000	5.727

<r²> (average value of r²) Å²

<r²>	103.583
(<r²>)^1/2	10.178

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-28.582981
Energy at 298.15K
Nuclear repulsion energy	77.088242

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3020	91.46
2	A	3103	3005	0.01
3	A	3058	2961	35.41
4	A	3029	2934	12.45
5	A	3019	2924	72.95
6	A	1523	1475	1.48
7	A	1516	1468	9.15
8	A	1499	1452	0.02
9	A	1426	1381	8.15
10	A	1369	1326	0.18
11	A	1305	1264	0.96
12	A	1191	1154	0.03
13	A	1102	1067	0.19
14	A	994	962	0.58
15	A	831	805	0.32
16	A	790	765	3.65
17	A	313	303	0.10
18	A	255	247	0.01
19	A	104	101	0.00
20	B	3113	3015	159.86
21	B	3105	3007	157.94
22	B	3067	2970	40.95
23	B	3025	2930	49.33
24	B	3012	2917	42.38
25	B	1517	1469	16.35
26	B	1509	1462	13.67
27	B	1499	1451	0.70
28	B	1421	1376	8.82
29	B	1376	1332	1.45
30	B	1283	1242	0.39
31	B	1155	1119	4.17
32	B	972	941	9.71
33	B	967	937	0.54
34	B	750	727	8.39
35	B	422	408	0.82
36	B	201	195	0.01

Unscaled Zero Point Vibrational Energy (zpe) 28968.7 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 28053.3 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 B3LYP/CEP-31G

A	B	C
0.75893	0.11732	0.11008

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

Geometric Data calculated at B3LYP/CEP-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: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)