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/3-21G

	hartrees
Energy at 0K	-157.603507
Energy at 298.15K	-157.614200
HF Energy	-157.603507
Nuclear repulsion energy	129.795478

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/3-21G

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	129	125	0.00
A_u	222	214	0.00
B_g	261	251	0.00
B_u	264	255	0.16
A_g	430	415	0.00
A_u	757	731	6.32
A_g	841	811	0.00
B_g	845	815	0.00
B_u	983	949	2.49
A_u	1010	974	2.43
B_u	1030	994	10.27
A_g	1046	1009	0.00
A_g	1190	1149	0.00
B_g	1242	1198	0.00
A_u	1334	1287	0.00
B_u	1366	1318	1.05
B_g	1376	1327	0.00
A_g	1405	1356	0.00
B_u	1461	1410	10.06
A_g	1464	1412	0.00
A_g	1550	1495	0.00
B_u	1556	1502	1.76
B_g	1567	1512	0.00
A_u	1569	1513	16.14
A_g	1571	1516	0.00
B_u	1575	1520	10.53
A_g	3034	2927	0.00
B_u	3042	2935	16.15
A_g	3045	2938	0.00
B_u	3046	2939	80.51
B_g	3056	2948	0.00
A_u	3077	2969	5.57
B_g	3106	2997	0.00
A_g	3109	3000	0.00
B_u	3110	3001	72.43
A_u	3114	3005	109.40

Unscaled Zero Point Vibrational Energy (zpe) 29391.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 28360.0 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/3-21G

A	B	C
0.76891	0.11974	0.11234

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.430	0.641	0.000
C2	0.430	-0.641	0.000
C3	0.430	1.923	0.000
C4	-0.430	-1.923	0.000
H5	-1.083	0.635	0.883
H6	-1.083	0.635	-0.883
H7	1.083	-0.635	0.883
H8	1.083	-0.635	-0.883
H9	-0.197	2.822	0.000
H10	1.073	1.954	0.887
H11	1.073	1.954	-0.887
H12	0.197	-2.822	0.000
H13	-1.073	-1.954	0.887
H14	-1.073	-1.954	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5448	1.5439	2.5649	1.0982	1.0982	2.1675	2.1675	2.1927	2.1843	2.1843	3.5196	2.8175	2.8175
C2	1.5448		2.5649	1.5439	2.1675	2.1675	1.0982	1.0982	3.5196	2.8175	2.8175	2.1927	2.1843	2.1843
C3	1.5439	2.5649		3.9419	2.1748	2.1748	2.7840	2.7840	1.0957	1.0964	1.0964	4.7509	4.2525	4.2525
C4	2.5649	1.5439	3.9419		2.7840	2.7840	2.1748	2.1748	4.7509	4.2525	4.2525	1.0957	1.0964	1.0964
H5	1.0982	2.1675	2.1748	2.7840		1.7669	2.5100	3.0695	2.5194	2.5276	3.0862	3.7902	2.5890	3.1367
H6	1.0982	2.1675	2.1748	2.7840	1.7669		3.0695	2.5100	2.5194	3.0862	2.5276	3.7902	3.1367	2.5890
H7	2.1675	1.0982	2.7840	2.1748	2.5100	3.0695		1.7669	3.7902	2.5890	3.1367	2.5194	2.5276	3.0862
H8	2.1675	1.0982	2.7840	2.1748	3.0695	2.5100	1.7669		3.7902	3.1367	2.5890	2.5194	3.0862	2.5276
H9	2.1927	3.5196	1.0957	4.7509	2.5194	2.5194	3.7902	3.7902		1.7760	1.7760	5.6573	4.9361	4.9361
H10	2.1843	2.8175	1.0964	4.2525	2.5276	3.0862	2.5890	3.1367	1.7760		1.7749	4.9361	4.4590	4.7993
H11	2.1843	2.8175	1.0964	4.2525	3.0862	2.5276	3.1367	2.5890	1.7760	1.7749		4.9361	4.7993	4.4590
H12	3.5196	2.1927	4.7509	1.0957	3.7902	3.7902	2.5194	2.5194	5.6573	4.9361	4.9361		1.7760	1.7760
H13	2.8175	2.1843	4.2525	1.0964	2.5890	3.1367	2.5276	3.0862	4.9361	4.4590	4.7993	1.7760		1.7749
H14	2.8175	2.1843	4.2525	1.0964	3.1367	2.5890	3.0862	2.5276	4.9361	4.7993	4.4590	1.7760	1.7749

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.283	C1	C2	H7	109.016
C1	C2	H8	109.016	C1	C3	H9	111.207
C1	C3	H11	110.497	C1	C3	H12	31.056
C2	C1	C3	112.283	C2	C1	H5	109.016
C2	C1	H6	109.016	C2	C4	H10	17.418
C2	C4	H13	110.497	C2	C4	H14	110.497
C3	C1	H5	109.640	C3	C1	H6	109.640
C4	C2	H7	109.640	C4	C2	H8	109.640
H5	C1	H6	107.106	H7	C2	H8	107.106
H9	C3	H11	108.229	H9	C3	H12	142.263
H10	C4	H13	93.671	H10	C4	H14	113.695
H11	C3	H12	93.255	H13	C4	H14	108.079

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.371
3	C	-0.551
4	C	-0.551
5	H	0.184
6	H	0.184
7	H	0.184
8	H	0.184
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185

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	-0.002	-0.005	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.368	-0.229	0.000
y	-0.229	-28.591	0.000
z	0.000	0.000	-27.903

Traceless
	x	y	z
x	-0.121	-0.229	0.000
y	-0.229	-0.455	0.000
z	0.000	0.000	0.576

Polar
3z²-r²	1.153
x²-y²	0.223
xy	-0.229
xz	0.000
yz	0.000

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

	x	y	z
x	5.846	0.142	0.000
y	0.142	6.960	0.000
z	0.000	0.000	5.728

<r²> (average value of r²) Å²

<r²>	119.900
(<r²>)^1/2	10.950

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-157.602435
Energy at 298.15K
Nuclear repulsion energy	131.648768

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3014	39.52
2	A	3106	2997	0.16
3	A	3068	2960	18.81
4	A	3049	2942	18.56
5	A	3038	2931	17.95
6	A	1579	1523	3.98
7	A	1569	1514	3.65
8	A	1548	1494	0.51
9	A	1466	1414	6.19
10	A	1393	1344	0.93
11	A	1348	1300	0.40
12	A	1223	1180	0.01
13	A	1086	1048	0.01
14	A	1007	972	0.55
15	A	850	820	1.02
16	A	797	769	1.82
17	A	330	318	0.08
18	A	262	253	0.03
19	A	116	111	0.01
20	B	3117	3008	57.13
21	B	3108	2999	74.93
22	B	3074	2966	19.73
23	B	3047	2940	20.77
24	B	3035	2929	19.48
25	B	1573	1518	10.75
26	B	1565	1510	11.26
27	B	1549	1495	0.84
28	B	1454	1403	6.69
29	B	1416	1367	3.00
30	B	1330	1284	0.30
31	B	1180	1139	4.09
32	B	1013	978	5.31
33	B	956	922	2.62
34	B	773	745	6.88
35	B	437	422	0.90
36	B	219	211	0.06

Unscaled Zero Point Vibrational Energy (zpe) 29401.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 28369.6 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/3-21G

A	B	C
0.76891	0.11974	0.11234

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

Geometric Data calculated at B3LYP/3-21G

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/3-21G

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/3-21G

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)