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)

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Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-158.504982
Energy at 298.15K	-158.515597
HF Energy	-158.504982
Nuclear repulsion energy	130.274411

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/6-311G**

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	124	120	0.01
A_u	217	210	0.00
B_g	255	247	0.00
B_u	258	249	0.03
A_g	424	410	0.00
A_u	740	715	3.42
B_g	816	789	0.00
A_g	839	811	0.00
A_u	966	934	1.06
B_u	980	948	6.19
B_u	1015	982	0.26
A_g	1063	1027	0.00
A_g	1167	1128	0.00
B_g	1209	1169	0.00
A_u	1292	1249	0.12
B_u	1325	1281	2.44
B_g	1335	1291	0.00
A_g	1396	1349	0.00
A_g	1412	1365	0.00
B_u	1415	1368	5.93
A_g	1490	1441	0.00
B_u	1494	1444	2.41
B_g	1500	1450	0.00
A_u	1502	1452	15.14
A_g	1507	1457	0.00
B_u	1515	1465	8.68
A_g	3002	2902	0.00
B_u	3010	2910	42.31
B_u	3019	2919	91.07
A_g	3020	2919	0.00
B_g	3020	2920	0.00
A_u	3043	2942	21.04
B_g	3078	2976	0.00
A_u	3083	2980	132.59
A_g	3084	2982	0.00
B_u	3085	2983	89.86

Unscaled Zero Point Vibrational Energy (zpe) 28848.3 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 27890.5 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/6-311G**

A	B	C
0.78336	0.12013	0.11286

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

Geometric Data calculated at B3LYP/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	1.920	0.000
C4	-0.421	-1.920	0.000
H5	-1.081	0.637	0.876
H6	-1.081	0.637	-0.876
H7	1.081	-0.637	0.876
H8	1.081	-0.637	-0.876
H9	-0.209	2.813	0.000
H10	1.066	1.967	0.883
H11	1.066	1.967	-0.883
H12	0.209	-2.813	0.000
H13	-1.066	-1.967	0.883
H14	-1.066	-1.967	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5332	1.5315	2.5601	1.0969	1.0969	2.1577	2.1577	2.1833	2.1801	2.1801	3.5109	2.8279	2.8279
C2	1.5332		2.5601	1.5315	2.1577	2.1577	1.0969	1.0969	3.5109	2.8279	2.8279	2.1833	2.1801	2.1801
C3	1.5315	2.5601		3.9305	2.1609	2.1609	2.7817	2.7817	1.0935	1.0945	1.0945	4.7378	4.2545	4.2545
C4	2.5601	1.5315	3.9305		2.7817	2.7817	2.1609	2.1609	4.7378	4.2545	4.2545	1.0935	1.0945	1.0945
H5	1.0969	2.1577	2.1609	2.7817		1.7528	2.5089	3.0605	2.5034	2.5259	3.0783	3.7861	2.6043	3.1428
H6	1.0969	2.1577	2.1609	2.7817	1.7528		3.0605	2.5089	2.5034	3.0783	2.5259	3.7861	3.1428	2.6043
H7	2.1577	1.0969	2.7817	2.1609	2.5089	3.0605		1.7528	3.7861	2.6043	3.1428	2.5034	2.5259	3.0783
H8	2.1577	1.0969	2.7817	2.1609	3.0605	2.5089	1.7528		3.7861	3.1428	2.6043	2.5034	3.0783	2.5259
H9	2.1833	3.5109	1.0935	4.7378	2.5034	2.5034	3.7861	3.7861		1.7665	1.7665	5.6424	4.9368	4.9368
H10	2.1801	2.8279	1.0945	4.2545	2.5259	3.0783	2.6043	3.1428	1.7665		1.7659	4.9368	4.4756	4.8114
H11	2.1801	2.8279	1.0945	4.2545	3.0783	2.5259	3.1428	2.6043	1.7665	1.7659		4.9368	4.8114	4.4756
H12	3.5109	2.1833	4.7378	1.0935	3.7861	3.7861	2.5034	2.5034	5.6424	4.9368	4.9368		1.7665	1.7665
H13	2.8279	2.1801	4.2545	1.0945	2.6043	3.1428	2.5259	3.0783	4.9368	4.4756	4.8114	1.7665		1.7659
H14	2.8279	2.1801	4.2545	1.0945	3.1428	2.6043	3.0783	2.5259	4.9368	4.8114	4.4756	1.7665	1.7659

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.304	C1	C2	H7	109.120
C1	C2	H8	109.120	C1	C3	H9	111.466
C1	C3	H11	111.142	C1	C3	H12	30.797
C2	C1	C3	113.304	C2	C1	H5	109.120
C2	C1	H6	109.120	C2	C4	H10	17.195
C2	C4	H13	111.142	C2	C4	H14	111.142
C3	C1	H5	109.488	C3	C1	H6	109.488
C4	C2	H7	109.488	C4	C2	H8	109.488
H5	C1	H6	106.066	H7	C2	H8	106.066
H9	C3	H11	107.678	H9	C3	H12	142.263
H10	C4	H13	94.507	H10	C4	H14	114.420
H11	C3	H12	94.022	H13	C4	H14	107.550

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.224
2	C	-0.224
3	C	-0.290
4	C	-0.290
5	H	0.103
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.106
10	H	0.101
11	H	0.101
12	H	0.106
13	H	0.101
14	H	0.101

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	-28.981	-0.400	0.000
y	-0.400	-29.343	0.000
z	0.000	0.000	-28.268

Traceless
	x	y	z
x	-0.176	-0.400	0.000
y	-0.400	-0.718	0.000
z	0.000	0.000	0.894

Polar
3z²-r²	1.787
x²-y²	0.361
xy	-0.400
xz	0.000
yz	0.000

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

	x	y	z
x	6.883	0.234	0.000
y	0.234	8.217	0.000
z	0.000	0.000	6.571

<r²> (average value of r²) Å²

<r²>	119.860
(<r²>)^1/2	10.948

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-158.503666
Energy at 298.15K
Nuclear repulsion energy	131.987290

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3094	2991	47.68
2	A	3081	2978	1.71
3	A	3037	2936	29.46
4	A	3023	2923	31.55
5	A	3004	2905	15.68
6	A	1514	1463	1.17
7	A	1507	1457	5.81
8	A	1490	1440	0.01
9	A	1416	1369	3.82
10	A	1377	1331	0.62
11	A	1314	1271	0.28
12	A	1194	1154	0.06
13	A	1085	1049	0.12
14	A	993	960	0.33
15	A	834	806	0.11
16	A	793	766	1.58
17	A	322	312	0.02
18	A	261	252	0.01
19	A	112	108	0.01
20	B	3088	2985	58.53
21	B	3082	2980	99.18
22	B	3040	2939	35.74
23	B	3021	2921	25.24
24	B	3006	2906	30.09
25	B	1509	1458	11.40
26	B	1500	1450	9.32
27	B	1487	1438	0.44
28	B	1415	1368	7.05
29	B	1375	1329	2.03
30	B	1291	1248	0.35
31	B	1153	1114	2.37
32	B	972	940	1.85
33	B	963	931	2.55
34	B	752	727	3.86
35	B	432	418	0.33
36	B	214	207	0.05

Unscaled Zero Point Vibrational Energy (zpe) 28875.0 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 27916.4 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/6-311G**

A	B	C
0.78336	0.12013	0.11286

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

Geometric Data calculated at B3LYP/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: B3LYP/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: B3LYP/6-311G**

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)