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 B2PLYP/TZVP

	hartrees
Energy at 0K	-158.313974
Energy at 298.15K	-158.324633
HF Energy	-158.110809
Nuclear repulsion energy	130.739020

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 B2PLYP/TZVP

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	120	114	0.01
A_u	224	213	0.00
B_g	258	246	0.00
B_u	260	248	0.00
A_g	429	409	0.00
A_u	748	714	2.33
B_g	825	788	0.00
A_g	851	813	0.00
A_u	976	931	0.69
B_u	990	945	4.93
B_u	1030	983	0.05
A_g	1079	1030	0.00
A_g	1185	1131	0.00
B_g	1227	1171	0.00
A_u	1306	1246	0.27
B_u	1340	1279	2.60
B_g	1347	1285	0.00
A_g	1415	1351	0.00
A_g	1431	1365	0.00
B_u	1432	1367	5.62
A_g	1506	1437	0.00
B_u	1509	1441	1.90
B_g	1516	1447	0.00
A_u	1517	1448	14.73
A_g	1522	1453	0.00
B_u	1530	1460	8.97
A_g	3037	2899	0.00
B_u	3045	2906	36.79
B_u	3051	2912	89.10
A_g	3052	2912	0.00
B_g	3063	2923	0.00
A_u	3084	2944	19.50
B_g	3118	2976	0.00
A_u	3122	2980	118.12
A_g	3124	2981	0.00
B_u	3124	2982	80.33

Unscaled Zero Point Vibrational Energy (zpe) 29196.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 27865.1 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 B2PLYP/TZVP

A	B	C
0.78674	0.12120	0.11384

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.637	0.000
C2	0.421	-0.637	0.000
C3	0.421	1.911	0.000
C4	-0.421	-1.911	0.000
H5	-1.077	0.632	0.876
H6	-1.077	0.632	-0.876
H7	1.077	-0.632	0.876
H8	1.077	-0.632	-0.876
H9	-0.205	2.804	0.000
H10	1.064	1.955	0.881
H11	1.064	1.955	-0.881
H12	0.205	-2.804	0.000
H13	-1.064	-1.955	0.881
H14	-1.064	-1.955	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5275	1.5267	2.5484	1.0939	1.0939	2.1497	2.1497	2.1774	2.1714	2.1714	3.4978	2.8120	2.8120
C2	1.5275		2.5484	1.5267	2.1497	2.1497	1.0939	1.0939	3.4978	2.8120	2.8120	2.1774	2.1714	2.1714
C3	1.5267	2.5484		3.9137	2.1550	2.1550	2.7688	2.7688	1.0907	1.0916	1.0916	4.7200	4.2335	4.2335
C4	2.5484	1.5267	3.9137		2.7688	2.7688	2.1550	2.1550	4.7200	4.2335	4.2335	1.0907	1.0916	1.0916
H5	1.0939	2.1497	2.1550	2.7688		1.7510	2.4974	3.0501	2.4982	2.5156	3.0683	3.7709	2.5870	3.1271
H6	1.0939	2.1497	2.1550	2.7688	1.7510		3.0501	2.4974	2.4982	3.0683	2.5156	3.7709	3.1271	2.5870
H7	2.1497	1.0939	2.7688	2.1550	2.4974	3.0501		1.7510	3.7709	2.5870	3.1271	2.4982	2.5156	3.0683
H8	2.1497	1.0939	2.7688	2.1550	3.0501	2.4974	1.7510		3.7709	3.1271	2.5870	2.4982	3.0683	2.5156
H9	2.1774	3.4978	1.0907	4.7200	2.4982	2.4982	3.7709	3.7709		1.7631	1.7631	5.6230	4.9149	4.9149
H10	2.1714	2.8120	1.0916	4.2335	2.5156	3.0683	2.5870	3.1271	1.7631		1.7626	4.9149	4.4503	4.7866
H11	2.1714	2.8120	1.0916	4.2335	3.0683	2.5156	3.1271	2.5870	1.7631	1.7626		4.9149	4.7866	4.4503
H12	3.4978	2.1774	4.7200	1.0907	3.7709	3.7709	2.4982	2.4982	5.6230	4.9149	4.9149		1.7631	1.7631
H13	2.8120	2.1714	4.2335	1.0916	2.5870	3.1271	2.5156	3.0683	4.9149	4.4503	4.7866	1.7631		1.7626
H14	2.8120	2.1714	4.2335	1.0916	3.1271	2.5870	3.0683	2.5156	4.9149	4.7866	4.4503	1.7631	1.7626

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.106	C1	C2	H7	109.066
C1	C2	H8	109.066	C1	C3	H9	111.498
C1	C3	H11	110.965	C1	C3	H12	30.841
C2	C1	C3	113.106	C2	C1	H5	109.066
C2	C1	H6	109.066	C2	C4	H10	17.236
C2	C4	H13	110.965	C2	C4	H14	110.965
C3	C1	H5	109.526	C3	C1	H6	109.526
C4	C2	H7	109.526	C4	C2	H8	109.526
H5	C1	H6	106.325	H7	C2	H8	106.325
H9	C3	H11	107.787	H9	C3	H12	142.340
H10	C4	H13	94.285	H10	C4	H14	114.258
H11	C3	H12	93.821	H13	C4	H14	107.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.167
3	C	-0.325
4	C	-0.325
5	H	0.090
6	H	0.090
7	H	0.090
8	H	0.090
9	H	0.113
10	H	0.099
11	H	0.099
12	H	0.113
13	H	0.099
14	H	0.099

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	-29.218	-0.445	0.000
y	-0.445	-29.565	0.000
z	0.000	0.000	-28.352

Traceless
	x	y	z
x	-0.259	-0.445	0.000
y	-0.445	-0.780	0.000
z	0.000	0.000	1.040

Polar
3z²-r²	2.079
x²-y²	0.347
xy	-0.445
xz	0.000
yz	0.000

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

	x	y	z
x	7.043	0.238	0.000
y	0.238	8.328	0.000
z	0.000	0.000	6.789

<r²> (average value of r²) Å²

<r²>	119.115
(<r²>)^1/2	10.914

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-158.312757
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 B2PLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2992	40.00
2	A	3120	2978	0.96
3	A	3078	2937	28.51
4	A	3055	2916	26.01
5	A	3041	2902	20.00
6	A	1530	1460	0.73
7	A	1522	1453	5.77
8	A	1504	1436	0.00
9	A	1434	1368	3.69
10	A	1396	1332	0.57
11	A	1329	1268	0.28
12	A	1213	1157	0.08
13	A	1100	1050	0.14
14	A	1005	959	0.27
15	A	844	805	0.04
16	A	806	769	1.21
17	A	324	309	0.00
18	A	270	258	0.00
19	A	112	107	0.01
20	B	3128	2985	54.01
21	B	3121	2979	89.30
22	B	3082	2941	29.65
23	B	3053	2914	25.39
24	B	3041	2903	29.60
25	B	1524	1454	11.12
26	B	1516	1447	9.13
27	B	1501	1433	0.50
28	B	1434	1369	6.98
29	B	1391	1328	1.78
30	B	1306	1246	0.33
31	B	1169	1116	1.95
32	B	983	938	0.66
33	B	975	931	2.63
34	B	757	723	2.82
35	B	438	418	0.20
36	B	213	203	0.04

Unscaled Zero Point Vibrational Energy (zpe) 29223.2 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 27890.7 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 B2PLYP/TZVP

A	B	C
0.78674	0.12120	0.11384

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

Geometric Data calculated at B2PLYP/TZVP

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: B2PLYP/TZVP

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: B2PLYP/TZVP

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)