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 PBE1PBE/6-31G

	hartrees
Energy at 0K	-158.213680
Energy at 298.15K	-158.224369
HF Energy	-158.213680
Nuclear repulsion energy	130.395927

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 PBE1PBE/6-31G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	125	120	0.00
A_u	217	207	0.00
B_g	255	244	0.00
B_u	264	252	0.12
A_g	437	418	0.00
A_u	762	728	6.65
B_g	844	806	0.00
A_g	867	829	0.00
A_u	997	953	2.39
B_u	1016	972	12.83
B_u	1057	1010	0.48
A_g	1112	1063	0.00
A_g	1205	1152	0.00
B_g	1246	1191	0.00
A_u	1321	1263	0.00
B_g	1358	1298	0.00
B_u	1365	1304	0.51
A_g	1421	1358	0.00
A_g	1459	1394	0.00
B_u	1459	1395	14.03
A_g	1536	1469	0.00
B_u	1538	1470	3.88
B_g	1544	1476	0.00
A_u	1545	1477	19.97
A_g	1549	1481	0.00
B_u	1558	1489	12.93
A_g	3043	2908	0.00
B_u	3052	2917	54.52
B_u	3058	2923	74.53
A_g	3059	2925	0.00
B_g	3075	2939	0.00
A_u	3100	2964	23.81
B_g	3141	3003	0.00
A_u	3146	3007	111.75
A_g	3149	3010	0.00
B_u	3150	3011	76.42

Unscaled Zero Point Vibrational Energy (zpe) 29514.2 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 28212.6 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 PBE1PBE/6-31G

A	B	C
0.77967	0.12090	0.11351

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

Geometric Data calculated at PBE1PBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.639	0.000
C2	0.422	-0.639	0.000
C3	0.422	1.913	0.000
C4	-0.422	-1.913	0.000
H5	-1.083	0.632	0.879
H6	-1.083	0.632	-0.879
H7	1.083	-0.632	0.879
H8	1.083	-0.632	-0.879
H9	-0.204	2.811	0.000
H10	1.069	1.955	0.885
H11	1.069	1.955	-0.885
H12	0.204	-2.811	0.000
H13	-1.069	-1.955	0.885
H14	-1.069	-1.955	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5316	1.5285	2.5514	1.0998	1.0998	2.1576	2.1576	2.1835	2.1770	2.1770	3.5065	2.8157	2.8157
C2	1.5316		2.5514	1.5285	2.1576	2.1576	1.0998	1.0998	3.5065	2.8157	2.8157	2.1835	2.1770	2.1770
C3	1.5285	2.5514		3.9173	2.1630	2.1630	2.7724	2.7724	1.0954	1.0967	1.0967	4.7290	4.2384	4.2384
C4	2.5514	1.5285	3.9173		2.7724	2.7724	2.1630	2.1630	4.7290	4.2384	4.2384	1.0954	1.0967	1.0967
H5	1.0998	2.1576	2.1630	2.7724		1.7582	2.5086	3.0633	2.5087	2.5260	3.0810	3.7800	2.5873	3.1314
H6	1.0998	2.1576	2.1630	2.7724	1.7582		3.0633	2.5086	2.5087	3.0810	2.5260	3.7800	3.1314	2.5873
H7	2.1576	1.0998	2.7724	2.1630	2.5086	3.0633		1.7582	3.7800	2.5873	3.1314	2.5087	2.5260	3.0810
H8	2.1576	1.0998	2.7724	2.1630	3.0633	2.5086	1.7582		3.7800	3.1314	2.5873	2.5087	3.0810	2.5260
H9	2.1835	3.5065	1.0954	4.7290	2.5087	2.5087	3.7800	3.7800		1.7710	1.7710	5.6374	4.9242	4.9242
H10	2.1770	2.8157	1.0967	4.2384	2.5260	3.0810	2.5873	3.1314	1.7710		1.7699	4.9242	4.4560	4.7946
H11	2.1770	2.8157	1.0967	4.2384	3.0810	2.5260	3.1314	2.5873	1.7710	1.7699		4.9242	4.7946	4.4560
H12	3.5065	2.1835	4.7290	1.0954	3.7800	3.7800	2.5087	2.5087	5.6374	4.9242	4.9242		1.7710	1.7710
H13	2.8157	2.1770	4.2384	1.0967	2.5873	3.1314	2.5260	3.0810	4.9242	4.4560	4.7946	1.7710		1.7699
H14	2.8157	2.1770	4.2384	1.0967	3.1314	2.5873	3.0810	2.5260	4.9242	4.7946	4.4560	1.7710	1.7699

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.973	C1	C2	H7	109.060
C1	C2	H8	109.060	C1	C3	H9	111.576
C1	C3	H11	110.973	C1	C3	H12	30.904
C2	C1	C3	112.973	C2	C1	H5	109.060
C2	C1	H6	109.060	C2	C4	H10	17.272
C2	C4	H13	110.973	C2	C4	H14	110.973
C3	C1	H5	109.691	C3	C1	H6	109.691
C4	C2	H7	109.691	C4	C2	H8	109.691
H5	C1	H6	106.132	H7	C2	H8	106.132
H9	C3	H11	107.780	H9	C3	H12	142.480
H10	C4	H13	94.250	H10	C4	H14	114.271
H11	C3	H12	93.770	H13	C4	H14	107.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.306
3	C	-0.492
4	C	-0.492
5	H	0.157
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.162
10	H	0.161
11	H	0.161
12	H	0.162
13	H	0.161
14	H	0.161

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	-28.265	-0.244	0.000
y	-0.244	-28.459	0.000
z	0.000	0.000	-27.787

Traceless
	x	y	z
x	-0.142	-0.244	0.000
y	-0.244	-0.434	0.000
z	0.000	0.000	0.576

Polar
3z²-r²	1.151
x²-y²	0.195
xy	-0.244
xz	0.000
yz	0.000

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

	x	y	z
x	6.145	0.127	0.000
y	0.127	7.161	0.000
z	0.000	0.000	6.027

<r²> (average value of r²) Å²

<r²>	118.932
(<r²>)^1/2	10.906

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-158.212554
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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3017	36.93
2	A	3144	3005	2.09
3	A	3090	2954	26.09
4	A	3063	2928	24.62
5	A	3048	2913	26.29
6	A	1557	1489	3.00
7	A	1549	1480	6.83
8	A	1533	1465	0.05
9	A	1461	1397	8.21
10	A	1401	1339	0.65
11	A	1342	1283	0.61
12	A	1230	1176	0.01
13	A	1137	1087	0.09
14	A	1026	980	0.39
15	A	862	824	0.17
16	A	822	786	2.88
17	A	326	311	0.08
18	A	268	256	0.01
19	A	109	105	0.01
20	B	3151	3012	54.25
21	B	3146	3007	84.70
22	B	3096	2960	30.09
23	B	3061	2926	26.19
24	B	3045	2911	30.58
25	B	1551	1482	16.17
26	B	1544	1476	13.26
27	B	1532	1465	0.78
28	B	1454	1390	10.39
29	B	1417	1354	1.13
30	B	1321	1263	0.32
31	B	1188	1135	4.28
32	B	1004	960	7.34
33	B	1002	958	0.76
34	B	775	741	7.27
35	B	444	425	0.89
36	B	210	201	0.07

Unscaled Zero Point Vibrational Energy (zpe) 29531.6 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 28229.3 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 PBE1PBE/6-31G

A	B	C
0.77967	0.12090	0.11351

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

Geometric Data calculated at PBE1PBE/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: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)