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/6-311G*

	hartrees
Energy at 0K	-158.492010
Energy at 298.15K	-158.502633
HF Energy	-158.492010
Nuclear repulsion energy	130.283837

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/6-311G*

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	119	115	0.01
A_u	224	216	0.00
B_g	260	251	0.00
B_u	261	252	0.02
A_g	426	412	0.00
A_u	738	713	3.61
B_g	817	789	0.00
A_g	843	815	0.00
A_u	971	939	1.03
B_u	985	952	6.35
B_u	1021	986	0.38
A_g	1066	1030	0.00
A_g	1174	1134	0.00
B_g	1216	1175	0.00
A_u	1302	1258	0.15
B_u	1333	1288	1.97
B_g	1347	1302	0.00
A_g	1405	1357	0.00
A_g	1426	1378	0.00
B_u	1428	1380	7.15
A_g	1502	1451	0.00
B_u	1508	1457	2.05
B_g	1518	1467	0.00
A_u	1520	1468	17.32
A_g	1523	1472	0.00
B_u	1529	1477	11.11
A_g	3004	2903	0.00
B_u	3012	2911	50.96
B_g	3020	2919	0.00
B_u	3023	2921	96.03
A_g	3024	2922	0.00
A_u	3043	2941	22.97
B_g	3080	2976	0.00
A_u	3085	2981	151.02
A_g	3086	2982	0.00
B_u	3087	2983	102.96

Unscaled Zero Point Vibrational Energy (zpe) 28961.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 27985.6 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 B3LYPultrafine/6-311G*

A	B	C
0.78415	0.12013	0.11286

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.641	0.000
C2	0.420	-0.641	0.000
C3	0.420	1.919	0.000
C4	-0.420	-1.919	0.000
H5	-1.082	0.638	0.875
H6	-1.082	0.638	-0.875
H7	1.082	-0.638	0.875
H8	1.082	-0.638	-0.875
H9	-0.208	2.814	0.000
H10	1.067	1.971	0.882
H11	1.067	1.971	-0.882
H12	0.208	-2.814	0.000
H13	-1.067	-1.971	0.882
H14	-1.067	-1.971	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5324	1.5303	2.5596	1.0973	1.0973	2.1582	2.1582	2.1838	2.1815	2.1815	3.5113	2.8310	2.8310
C2	1.5324		2.5596	1.5303	2.1582	2.1582	1.0973	1.0973	3.5113	2.8310	2.8310	2.1838	2.1815	2.1815
C3	1.5303	2.5596		3.9292	2.1602	2.1602	2.7822	2.7822	1.0937	1.0947	1.0947	4.7378	4.2568	4.2568
C4	2.5596	1.5303	3.9292		2.7822	2.7822	2.1602	2.1602	4.7378	4.2568	4.2568	1.0937	1.0947	1.0947
H5	1.0973	2.1582	2.1602	2.7822		1.7507	2.5121	3.0620	2.5034	2.5288	3.0795	3.7875	2.6084	3.1452
H6	1.0973	2.1582	2.1602	2.7822	1.7507		3.0620	2.5121	2.5034	3.0795	2.5288	3.7875	3.1452	2.6084
H7	2.1582	1.0973	2.7822	2.1602	2.5121	3.0620		1.7507	3.7875	2.6084	3.1452	2.5034	2.5288	3.0795
H8	2.1582	1.0973	2.7822	2.1602	3.0620	2.5121	1.7507		3.7875	3.1452	2.6084	2.5034	3.0795	2.5288
H9	2.1838	3.5113	1.0937	4.7378	2.5034	2.5034	3.7875	3.7875		1.7647	1.7647	5.6434	4.9406	4.9406
H10	2.1815	2.8310	1.0947	4.2568	2.5288	3.0795	2.6084	3.1452	1.7647		1.7642	4.9406	4.4818	4.8165
H11	2.1815	2.8310	1.0947	4.2568	3.0795	2.5288	3.1452	2.6084	1.7647	1.7642		4.9406	4.8165	4.4818
H12	3.5113	2.1838	4.7378	1.0937	3.7875	3.7875	2.5034	2.5034	5.6434	4.9406	4.9406		1.7647	1.7647
H13	2.8310	2.1815	4.2568	1.0947	2.6084	3.1452	2.5288	3.0795	4.9406	4.4818	4.8165	1.7647		1.7642
H14	2.8310	2.1815	4.2568	1.0947	3.1452	2.6084	3.0795	2.5288	4.9406	4.8165	4.4818	1.7647	1.7642

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.382	C1	C2	H7	109.190
C1	C2	H8	109.190	C1	C3	H9	111.579
C1	C3	H11	111.335	C1	C3	H12	30.766
C2	C1	C3	113.382	C2	C1	H5	109.190
C2	C1	H6	109.190	C2	C4	H10	17.172
C2	C4	H13	111.335	C2	C4	H14	111.335
C3	C1	H5	109.488	C3	C1	H6	109.488
C4	C2	H7	109.488	C4	C2	H8	109.488
H5	C1	H6	105.824	H7	C2	H8	105.824
H9	C3	H11	107.496	H9	C3	H12	142.346
H10	C4	H13	94.724	H10	C4	H14	114.604
H11	C3	H12	94.222	H13	C4	H14	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	C	-0.390
3	C	-0.610
4	C	-0.610
5	H	0.195
6	H	0.195
7	H	0.195
8	H	0.195
9	H	0.206
10	H	0.202
11	H	0.202
12	H	0.206
13	H	0.202
14	H	0.202

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	-29.096	-0.453	0.000
y	-0.453	-29.532	0.000
z	0.000	0.000	-28.290

Traceless
	x	y	z
x	-0.185	-0.453	0.000
y	-0.453	-0.839	0.000
z	0.000	0.000	1.024

Polar
3z²-r²	2.049
x²-y²	0.436
xy	-0.453
xz	0.000
yz	0.000

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

	x	y	z
x	6.775	0.219	0.000
y	0.219	8.019	0.000
z	0.000	0.000	6.474

<r²> (average value of r²) Å²

<r²>	119.955
(<r²>)^1/2	10.952

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-158.490664
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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	2992	53.45
2	A	3083	2979	1.66
3	A	3040	2937	31.63
4	A	3027	2925	35.97
5	A	3008	2907	17.72
6	A	1530	1479	1.75
7	A	1523	1472	6.14
8	A	1504	1453	0.01
9	A	1429	1380	4.68
10	A	1387	1341	0.63
11	A	1326	1281	0.31
12	A	1202	1161	0.07
13	A	1087	1051	0.12
14	A	1000	966	0.30
15	A	836	808	0.11
16	A	796	769	1.63
17	A	322	311	0.01
18	A	257	248	0.01
19	A	115	111	0.01
20	B	3088	2984	70.73
21	B	3084	2980	115.18
22	B	3042	2939	36.71
23	B	3024	2922	25.84
24	B	3009	2908	31.65
25	B	1526	1474	14.20
26	B	1518	1467	10.03
27	B	1502	1451	0.41
28	B	1427	1379	7.39
29	B	1385	1339	1.92
30	B	1301	1257	0.37
31	B	1160	1121	2.32
32	B	979	946	1.73
33	B	966	934	2.67
34	B	754	729	4.06
35	B	437	422	0.31
36	B	215	208	0.04

Unscaled Zero Point Vibrational Energy (zpe) 28990.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 28013.8 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/6-311G*

A	B	C
0.78415	0.12013	0.11286

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

Geometric Data calculated at B3LYPultrafine/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: B3LYPultrafine/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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)