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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.403121
Energy at 298.15K	-158.413609
HF Energy	-158.403121
Nuclear repulsion energy	129.650773

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 BLYP/aug-cc-pVTZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	120	120	0.02
A_u	206	205	0.00
B_g	243	242	0.00
B_u	251	250	0.02
A_g	412	410	0.00
A_u	718	716	3.09
B_g	795	793	0.00
A_g	809	806	0.00
A_u	943	939	0.66
B_u	951	948	4.38
B_u	978	975	0.52
A_g	1019	1016	0.00
A_g	1133	1129	0.00
B_g	1179	1175	0.00
A_u	1260	1255	0.27
B_u	1294	1290	4.24
B_g	1302	1297	0.00
A_g	1348	1343	0.00
B_u	1376	1371	2.97
A_g	1376	1371	0.00
A_g	1451	1446	0.00
B_u	1456	1451	2.03
B_g	1463	1458	0.00
A_u	1465	1460	12.60
A_g	1469	1464	0.00
B_u	1478	1473	6.76
A_g	2926	2916	0.00
B_u	2935	2925	47.61
B_g	2939	2929	0.00
B_u	2949	2939	89.61
A_g	2949	2939	0.00
A_u	2962	2952	21.75
B_g	2999	2989	0.00
A_u	3003	2992	119.36
A_g	3005	2995	0.00
B_u	3006	2996	85.10

Unscaled Zero Point Vibrational Energy (zpe) 28081.5 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 27986.0 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 BLYP/aug-cc-pVTZ

A	B	C
0.77803	0.11875	0.11160

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.644	0.000
C2	0.422	-0.644	0.000
C3	0.422	1.931	0.000
C4	-0.422	-1.931	0.000
H5	-1.085	0.641	0.879
H6	-1.085	0.641	-0.879
H7	1.085	-0.641	0.879
H8	1.085	-0.641	-0.879
H9	-0.211	2.827	0.000
H10	1.070	1.981	0.886
H11	1.070	1.981	-0.886
H12	0.211	-2.827	0.000
H13	-1.070	-1.981	0.886
H14	-1.070	-1.981	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5411	1.5394	2.5755	1.1007	1.1007	2.1672	2.1672	2.1926	2.1903	2.1903	3.5286	2.8452	2.8452
C2	1.5411		2.5755	1.5394	2.1672	2.1672	1.1007	1.1007	3.5286	2.8452	2.8452	2.1926	2.1903	2.1903
C3	1.5394	2.5755		3.9536	2.1699	2.1699	2.7978	2.7978	1.0973	1.0983	1.0983	4.7626	4.2795	4.2795
C4	2.5755	1.5394	3.9536		2.7978	2.7978	2.1699	2.1699	4.7626	4.2795	4.2795	1.0973	1.0983	1.0983
H5	1.1007	2.1672	2.1699	2.7978		1.7587	2.5197	3.0727	2.5126	2.5369	3.0906	3.8051	2.6219	3.1608
H6	1.1007	2.1672	2.1699	2.7978	1.7587		3.0727	2.5197	2.5126	3.0906	2.5369	3.8051	3.1608	2.6219
H7	2.1672	1.1007	2.7978	2.1699	2.5197	3.0727		1.7587	3.8051	2.6219	3.1608	2.5126	2.5369	3.0906
H8	2.1672	1.1007	2.7978	2.1699	3.0727	2.5197	1.7587		3.8051	3.1608	2.6219	2.5126	3.0906	2.5369
H9	2.1926	3.5286	1.0973	4.7626	2.5126	2.5126	3.8051	3.8051		1.7725	1.7725	5.6694	4.9633	4.9633
H10	2.1903	2.8452	1.0983	4.2795	2.5369	3.0906	2.6219	3.1608	1.7725		1.7720	4.9633	4.5023	4.8384
H11	2.1903	2.8452	1.0983	4.2795	3.0906	2.5369	3.1608	2.6219	1.7725	1.7720		4.9633	4.8384	4.5023
H12	3.5286	2.1926	4.7626	1.0973	3.8051	3.8051	2.5126	2.5126	5.6694	4.9633	4.9633		1.7725	1.7725
H13	2.8452	2.1903	4.2795	1.0983	2.6219	3.1608	2.5369	3.0906	4.9633	4.5023	4.8384	1.7725		1.7720
H14	2.8452	2.1903	4.2795	1.0983	3.1608	2.6219	3.0906	2.5369	4.9633	4.8384	4.5023	1.7725	1.7720

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.457	C1	C2	H7	109.102
C1	C2	H8	109.102	C1	C3	H9	111.424
C1	C3	H11	111.177	C1	C3	H12	30.752
C2	C1	C3	113.457	C2	C1	H5	109.102
C2	C1	H6	109.102	C2	C4	H10	17.164
C2	C4	H13	111.177	C2	C4	H14	111.177
C3	C1	H5	109.432	C3	C1	H6	109.432
C4	C2	H7	109.432	C4	C2	H8	109.432
H5	C1	H6	106.049	H7	C2	H8	106.049
H9	C3	H11	107.668	H9	C3	H12	142.176
H10	C4	H13	94.577	H10	C4	H14	114.443
H11	C3	H12	94.087	H13	C4	H14	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.035
2	C	-0.035
3	C	-0.697
4	C	-0.697
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.138
9	H	0.127
10	H	0.164
11	H	0.164
12	H	0.127
13	H	0.164
14	H	0.164

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	-29.463	-0.471	0.000
y	-0.471	-29.888	0.000
z	0.000	0.000	-28.613

Traceless
	x	y	z
x	-0.213	-0.471	0.000
y	-0.471	-0.850	0.000
z	0.000	0.000	1.063

Polar
3z²-r²	2.125
x²-y²	0.424
xy	-0.471
xz	0.000
yz	0.000

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

	x	y	z
x	8.000	0.374	0.000
y	0.374	9.616	0.000
z	0.000	0.000	7.444

<r²> (average value of r²) Å²

<r²>	121.254
(<r²>)^1/2	11.012

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.401667
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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3015	3005	46.09
2	A	3002	2991	1.31
3	A	2958	2948	13.50
4	A	2952	2942	51.42
5	A	2926	2916	11.19
6	A	1475	1470	1.18
7	A	1469	1464	4.35
8	A	1451	1446	0.00
9	A	1379	1375	1.81
10	A	1331	1326	1.17
11	A	1278	1274	0.10
12	A	1162	1158	0.09
13	A	1043	1040	0.15
14	A	962	958	0.48
15	A	807	804	0.17
16	A	765	762	1.26
17	A	313	312	0.02
18	A	247	246	0.01
19	A	107	107	0.00
20	B	3010	2999	48.96
21	B	3003	2992	90.85
22	B	2959	2949	52.42
23	B	2950	2940	15.69
24	B	2930	2920	30.19
25	B	1471	1466	9.27
26	B	1463	1458	7.33
27	B	1450	1445	0.16
28	B	1373	1368	5.08
29	B	1342	1337	4.44
30	B	1258	1254	0.45
31	B	1121	1117	1.67
32	B	948	945	1.51
33	B	926	923	2.24
34	B	733	730	3.15
35	B	420	418	0.25
36	B	205	204	0.04

Unscaled Zero Point Vibrational Energy (zpe) 28100.9 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 28005.4 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 BLYP/aug-cc-pVTZ

A	B	C
0.77803	0.11875	0.11160

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)