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 PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.271350
Energy at 298.15K	-158.281836
HF Energy	-158.271350
Nuclear repulsion energy	130.170272

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 PBEPBEultrafine/aug-cc-pVTZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	117	115	0.02
A_u	212	210	0.00
B_u	248	246	0.02
B_g	249	246	0.00
A_g	413	408	0.00
A_u	709	701	4.15
B_g	782	773	0.00
A_g	822	813	0.00
A_u	929	918	1.01
B_u	947	937	6.16
B_u	1000	988	0.07
A_g	1048	1037	0.00
A_g	1133	1120	0.00
B_g	1165	1152	0.00
A_u	1244	1230	0.19
B_u	1273	1259	2.41
B_g	1287	1273	0.00
A_g	1339	1324	0.00
A_g	1355	1340	0.00
B_u	1357	1342	5.49
A_g	1430	1414	0.00
B_u	1435	1419	1.85
B_g	1444	1428	0.00
A_u	1446	1430	15.19
A_g	1450	1434	0.00
B_u	1457	1440	9.61
A_g	2935	2902	0.00
B_u	2945	2912	46.97
B_g	2956	2923	0.00
B_u	2957	2924	81.73
A_g	2958	2925	0.00
A_u	2980	2947	22.44
B_g	3020	2986	0.00
A_u	3023	2989	95.71
A_g	3029	2995	0.00
B_u	3029	2995	68.32

Unscaled Zero Point Vibrational Energy (zpe) 28060.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 27746.2 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.77998	0.12035	0.11307

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.640	0.000
C2	0.420	-0.640	0.000
C3	0.420	1.917	0.000
C4	-0.420	-1.917	0.000
H5	-1.085	0.634	0.880
H6	-1.085	0.634	-0.880
H7	1.085	-0.634	0.880
H8	1.085	-0.634	-0.880
H9	-0.210	2.817	0.000
H10	1.070	1.964	0.887
H11	1.070	1.964	-0.887
H12	0.210	-2.817	0.000
H13	-1.070	-1.964	0.887
H14	-1.070	-1.964	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5307	1.5289	2.5564	1.1032	1.1032	2.1594	2.1594	2.1878	2.1822	2.1822	3.5139	2.8266	2.8266
C2	1.5307		2.5564	1.5289	2.1594	2.1594	1.1032	1.1032	3.5139	2.8266	2.8266	2.1878	2.1822	2.1822
C3	1.5289	2.5564		3.9245	2.1649	2.1649	2.7790	2.7790	1.0991	1.1004	1.1004	4.7387	4.2509	4.2509
C4	2.5564	1.5289	3.9245		2.7790	2.7790	2.1649	2.1649	4.7387	4.2509	4.2509	1.0991	1.1004	1.1004
H5	1.1032	2.1594	2.1649	2.7790		1.7607	2.5134	3.0688	2.5117	2.5326	3.0883	3.7898	2.5983	3.1423
H6	1.1032	2.1594	2.1649	2.7790	1.7607		3.0688	2.5134	2.5117	3.0883	2.5326	3.7898	3.1423	2.5983
H7	2.1594	1.1032	2.7790	2.1649	2.5134	3.0688		1.7607	3.7898	2.5983	3.1423	2.5117	2.5326	3.0883
H8	2.1594	1.1032	2.7790	2.1649	3.0688	2.5134	1.7607		3.7898	3.1423	2.5983	2.5117	3.0883	2.5326
H9	2.1878	3.5139	1.0991	4.7387	2.5117	2.5117	3.7898	3.7898		1.7753	1.7753	5.6502	4.9387	4.9387
H10	2.1822	2.8266	1.1004	4.2509	2.5326	3.0883	2.5983	3.1423	1.7753		1.7738	4.9387	4.4736	4.8125
H11	2.1822	2.8266	1.1004	4.2509	3.0883	2.5326	3.1423	2.5983	1.7753	1.7738		4.9387	4.8125	4.4736
H12	3.5139	2.1878	4.7387	1.0991	3.7898	3.7898	2.5117	2.5117	5.6502	4.9387	4.9387		1.7753	1.7753
H13	2.8266	2.1822	4.2509	1.1004	2.5983	3.1423	2.5326	3.0883	4.9387	4.4736	4.8125	1.7753		1.7738
H14	2.8266	2.1822	4.2509	1.1004	3.1423	2.5983	3.0883	2.5326	4.9387	4.8125	4.4736	1.7753	1.7738

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.342	C1	C2	H7	109.060
C1	C2	H8	109.060	C1	C3	H9	111.674
C1	C3	H11	111.145	C1	C3	H12	30.805
C2	C1	C3	113.342	C2	C1	H5	109.060
C2	C1	H6	109.060	C2	C4	H10	17.182
C2	C4	H13	111.145	C2	C4	H14	111.145
C3	C1	H5	109.614	C3	C1	H6	109.614
C4	C2	H7	109.614	C4	C2	H8	109.614
H5	C1	H6	105.879	H7	C2	H8	105.879
H9	C3	H11	107.632	H9	C3	H12	142.480
H10	C4	H13	94.492	H10	C4	H14	114.497
H11	C3	H12	93.984	H13	C4	H14	107.411

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.122
2	C	-0.122
3	C	-0.726
4	C	-0.726
5	H	0.151
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.165
10	H	0.191
11	H	0.191
12	H	0.165
13	H	0.191
14	H	0.191

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	-29.150	-0.454	0.000
y	-0.454	-29.491	0.000
z	0.000	0.000	-28.313

Traceless
	x	y	z
x	-0.248	-0.454	0.000
y	-0.454	-0.760	0.000
z	0.000	0.000	1.007

Polar
3z²-r²	2.014
x²-y²	0.341
xy	-0.454
xz	0.000
yz	0.000

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

	x	y	z
x	7.990	0.374	0.000
y	0.374	9.572	0.000
z	0.000	0.000	7.428

<r²> (average value of r²) Å²

<r²>	119.877
(<r²>)^1/2	10.949

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-158.270096
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 PBEPBEultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3034	3000	30.56
2	A	3024	2990	5.72
3	A	2976	2943	26.17
4	A	2961	2928	31.70
5	A	2939	2907	14.28
6	A	1456	1440	1.27
7	A	1450	1434	5.59
8	A	1431	1415	0.03
9	A	1358	1342	3.59
10	A	1324	1309	0.82
11	A	1268	1254	0.20
12	A	1153	1140	0.05
13	A	1066	1054	0.17
14	A	959	948	0.30
15	A	814	805	0.00
16	A	770	761	1.92
17	A	311	308	0.04
18	A	243	240	0.01
19	A	111	110	0.00
20	B	3030	2996	50.09
21	B	3024	2990	69.92
22	B	2979	2946	27.49
23	B	2959	2925	26.01
24	B	2942	2909	30.04
25	B	1452	1435	11.75
26	B	1443	1427	9.03
27	B	1429	1413	0.36
28	B	1357	1342	7.63
29	B	1323	1308	1.47
30	B	1246	1232	0.37
31	B	1116	1104	1.98
32	B	947	937	2.25
33	B	936	926	2.37
34	B	724	716	4.25
35	B	419	414	0.41
36	B	208	205	0.04

Unscaled Zero Point Vibrational Energy (zpe) 28089.2 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 27774.6 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 PBEPBEultrafine/aug-cc-pVTZ

A	B	C
0.77998	0.12035	0.11307

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

Geometric Data calculated at PBEPBEultrafine/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: PBEPBEultrafine/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: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)