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 B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-158.458044
Energy at 298.15K	-158.468663
HF Energy	-158.458044
Nuclear repulsion energy	130.131005

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 B3LYPultrafine/6-31G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	121	116	0.01
A_u	226	217	0.00
B_u	259	248	0.06
B_g	265	254	0.00
A_g	425	407	0.00
A_u	743	712	3.61
B_g	819	784	0.00
A_g	848	812	0.00
A_u	972	931	1.15
B_u	989	947	5.55
B_u	1026	983	0.50
A_g	1072	1027	0.00
A_g	1181	1131	0.00
B_g	1225	1174	0.00
A_u	1305	1250	0.10
B_u	1340	1283	6.24
B_g	1347	1290	0.00
A_g	1417	1358	0.00
A_g	1439	1379	0.00
B_u	1442	1381	2.65
A_g	1516	1452	0.00
B_u	1521	1457	1.58
B_g	1529	1465	0.00
A_u	1530	1466	11.53
A_g	1536	1471	0.00
B_u	1543	1478	4.58
A_g	3020	2893	0.00
B_u	3027	2900	50.21
B_u	3041	2913	78.52
A_g	3041	2913	0.00
B_g	3042	2914	0.00
A_u	3064	2935	27.56
B_g	3103	2973	0.00
A_u	3107	2977	122.64
A_g	3110	2979	0.00
B_u	3110	2980	85.75

Unscaled Zero Point Vibrational Energy (zpe) 29150.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 27926.1 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 B3LYPultrafine/6-31G*

A	B	C
0.78045	0.12002	0.11274

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

Geometric Data calculated at B3LYPultrafine/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	1.920	0.000
C4	-0.422	-1.920	0.000
H5	-1.083	0.638	0.878
H6	-1.083	0.638	-0.878
H7	1.083	-0.638	0.878
H8	1.083	-0.638	-0.878
H9	-0.209	2.816	0.000
H10	1.069	1.968	0.885
H11	1.069	1.968	-0.885
H12	0.209	-2.816	0.000
H13	-1.069	-1.968	0.885
H14	-1.069	-1.968	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5342	1.5323	2.5609	1.0995	1.0995	2.1609	2.1609	2.1859	2.1828	2.1828	3.5142	2.8295	2.8295
C2	1.5342		2.5609	1.5323	2.1609	2.1609	1.0995	1.0995	3.5142	2.8295	2.8295	2.1859	2.1828	2.1828
C3	1.5323	2.5609		3.9317	2.1634	2.1634	2.7839	2.7839	1.0961	1.0971	1.0971	4.7412	4.2567	4.2567
C4	2.5609	1.5323	3.9317		2.7839	2.7839	2.1634	2.1634	4.7412	4.2567	4.2567	1.0961	1.0971	1.0971
H5	1.0995	2.1609	2.1634	2.7839		1.7566	2.5135	3.0665	2.5064	2.5297	3.0834	3.7909	2.6054	3.1459
H6	1.0995	2.1609	2.1634	2.7839	1.7566		3.0665	2.5135	2.5064	3.0834	2.5297	3.7909	3.1459	2.6054
H7	2.1609	1.0995	2.7839	2.1634	2.5135	3.0665		1.7566	3.7909	2.6054	3.1459	2.5064	2.5297	3.0834
H8	2.1609	1.0995	2.7839	2.1634	3.0665	2.5135	1.7566		3.7909	3.1459	2.6054	2.5064	3.0834	2.5297
H9	2.1859	3.5142	1.0961	4.7412	2.5064	2.5064	3.7909	3.7909		1.7707	1.7707	5.6482	4.9407	4.9407
H10	2.1828	2.8295	1.0971	4.2567	2.5297	3.0834	2.6054	3.1459	1.7707		1.7695	4.9407	4.4785	4.8154
H11	2.1828	2.8295	1.0971	4.2567	3.0834	2.5297	3.1459	2.6054	1.7707	1.7695		4.9407	4.8154	4.4785
H12	3.5142	2.1859	4.7412	1.0961	3.7909	3.7909	2.5064	2.5064	5.6482	4.9407	4.9407		1.7707	1.7707
H13	2.8295	2.1828	4.2567	1.0971	2.6054	3.1459	2.5297	3.0834	4.9407	4.4785	4.8154	1.7707		1.7695
H14	2.8295	2.1828	4.2567	1.0971	3.1459	2.6054	3.0834	2.5297	4.9407	4.8154	4.4785	1.7707	1.7695

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.258	C1	C2	H7	109.160
C1	C2	H8	109.160	C1	C3	H9	111.463
C1	C3	H11	111.156	C1	C3	H12	30.826
C2	C1	C3	113.258	C2	C1	H5	109.160
C2	C1	H6	109.160	C2	C4	H10	17.204
C2	C4	H13	111.156	C2	C4	H14	111.156
C3	C1	H5	109.485	C3	C1	H6	109.485
C4	C2	H7	109.485	C4	C2	H8	109.485
H5	C1	H6	106.038	H7	C2	H8	106.038
H9	C3	H11	107.685	H9	C3	H12	142.289
H10	C4	H13	94.507	H10	C4	H14	114.446
H11	C3	H12	94.010	H13	C4	H14	107.508

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.240
2	C	-0.240
3	C	-0.441
4	C	-0.441
5	H	0.129
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141

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	-28.323	-0.323	0.000
y	-0.323	-28.701	0.000
z	0.000	0.000	-27.744

Traceless
	x	y	z
x	-0.101	-0.323	0.000
y	-0.323	-0.668	0.000
z	0.000	0.000	0.768

Polar
3z²-r²	1.537
x²-y²	0.378
xy	-0.323
xz	0.000
yz	0.000

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

	x	y	z
x	6.201	0.151	0.000
y	0.151	7.351	0.000
z	0.000	0.000	6.048

<r²> (average value of r²) Å²

<r²>	119.626
(<r²>)^1/2	10.937

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-158.456717
Energy at 298.15K
Nuclear repulsion energy	131.868929

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	2987	42.52
2	A	3106	2975	2.10
3	A	3057	2929	29.24
4	A	3044	2917	28.60
5	A	3025	2898	19.97
6	A	1542	1477	0.68
7	A	1536	1472	3.77
8	A	1517	1453	0.06
9	A	1443	1382	1.80
10	A	1400	1341	1.12
11	A	1329	1274	0.18
12	A	1210	1159	0.05
13	A	1094	1048	0.03
14	A	1004	962	0.30
15	A	841	805	0.13
16	A	800	767	1.47
17	A	324	311	0.03
18	A	258	247	0.01
19	A	116	111	0.00
20	B	3111	2980	60.28
21	B	3107	2977	94.54
22	B	3061	2933	35.92
23	B	3042	2914	22.33
24	B	3024	2897	29.32
25	B	1537	1473	7.84
26	B	1529	1464	6.61
27	B	1514	1451	0.17
28	B	1442	1382	5.79
29	B	1393	1334	6.18
30	B	1305	1251	0.60
31	B	1167	1118	2.77
32	B	981	940	1.78
33	B	973	932	1.91
34	B	757	725	4.01
35	B	436	417	0.45
36	B	219	210	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29180.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 27955.3 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 B3LYPultrafine/6-31G*

A	B	C
0.78045	0.12002	0.11274

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

Geometric Data calculated at B3LYPultrafine/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: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)