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/cc-pVDZ

	hartrees
Energy at 0K	-158.215049
Energy at 298.15K	-158.225574
HF Energy	-158.215049
Nuclear repulsion energy	129.605297

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/cc-pVDZ

Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
A_u	122	122	0.00
A_u	223	222	0.00
B_u	250	248	0.07
B_g	264	262	0.00
A_g	416	413	0.00
A_u	721	717	4.54
B_g	783	779	0.00
A_g	829	824	0.00
A_u	924	918	1.57
B_u	944	939	6.05
B_u	1014	1008	0.17
A_g	1062	1056	0.00
A_g	1130	1124	0.00
B_g	1154	1147	0.00
A_u	1234	1227	0.02
B_u	1261	1253	6.49
B_g	1279	1271	0.00
A_g	1337	1329	0.00
A_g	1348	1340	0.00
B_u	1348	1340	2.36
A_g	1409	1401	0.00
B_u	1413	1405	1.72
B_g	1419	1411	0.00
A_u	1422	1413	12.80
A_g	1430	1421	0.00
B_u	1434	1426	5.69
A_g	2943	2926	0.00
B_u	2950	2933	56.72
B_u	2962	2945	72.31
A_g	2963	2946	0.00
B_g	2971	2953	0.00
A_u	2994	2977	30.30
B_g	3038	3020	0.00
A_u	3040	3023	88.46
A_g	3048	3030	0.00
B_u	3049	3031	63.04

Unscaled Zero Point Vibrational Energy (zpe) 28064.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 27901.2 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/cc-pVDZ

A	B	C
0.77142	0.11970	0.11246

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.641	0.000
C2	0.420	-0.641	0.000
C3	0.420	1.921	0.000
C4	-0.420	-1.921	0.000
H5	-1.093	0.635	0.887
H6	-1.093	0.635	-0.887
H7	1.093	-0.635	0.887
H8	1.093	-0.635	-0.887
H9	-0.214	2.830	0.000
H10	1.077	1.971	0.894
H11	1.077	1.971	-0.894
H12	0.214	-2.830	0.000
H13	-1.077	-1.971	0.894
H14	-1.077	-1.971	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5336	1.5308	2.5618	1.1136	1.1136	2.1699	2.1699	2.1984	2.1935	2.1935	3.5288	2.8383	2.8383
C2	1.5336		2.5618	1.5308	2.1699	2.1699	1.1136	1.1136	3.5288	2.8383	2.8383	2.1984	2.1935	2.1935
C3	1.5308	2.5618		3.9320	2.1748	2.1748	2.7880	2.7880	1.1088	1.1105	1.1105	4.7550	4.2647	4.2647
C4	2.5618	1.5308	3.9320		2.7880	2.7880	2.1748	2.1748	4.7550	4.2647	4.2647	1.1088	1.1105	1.1105
H5	1.1136	2.1699	2.1748	2.7880		1.7745	2.5291	3.0895	2.5252	2.5488	3.1095	3.8086	2.6067	3.1571
H6	1.1136	2.1699	2.1748	2.7880	1.7745		3.0895	2.5291	2.5252	3.1095	2.5488	3.8086	3.1571	2.6067
H7	2.1699	1.1136	2.7880	2.1748	2.5291	3.0895		1.7745	3.8086	2.6067	3.1571	2.5252	2.5488	3.1095
H8	2.1699	1.1136	2.7880	2.1748	3.0895	2.5291	1.7745		3.8086	3.1571	2.6067	2.5252	3.1095	2.5488
H9	2.1984	3.5288	1.1088	4.7550	2.5252	2.5252	3.8086	3.8086		1.7900	1.7900	5.6762	4.9595	4.9595
H10	2.1935	2.8383	1.1105	4.2647	2.5488	3.1095	2.6067	3.1571	1.7900		1.7878	4.9595	4.4929	4.8355
H11	2.1935	2.8383	1.1105	4.2647	3.1095	2.5488	3.1571	2.6067	1.7900	1.7878		4.9595	4.8355	4.4929
H12	3.5288	2.1984	4.7550	1.1088	3.8086	3.8086	2.5252	2.5252	5.6762	4.9595	4.9595		1.7900	1.7900
H13	2.8383	2.1935	4.2647	1.1105	2.6067	3.1571	2.5488	3.1095	4.9595	4.4929	4.8355	1.7900		1.7878
H14	2.8383	2.1935	4.2647	1.1105	3.1571	2.6067	3.1095	2.5488	4.9595	4.8355	4.4929	1.7900	1.7878

picture of Butane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.436	C1	C2	H7	109.081
C1	C2	H8	109.081	C1	C3	H9	111.793
C1	C3	H11	111.291	C1	C3	H12	30.827
C2	C1	C3	113.436	C2	C1	H5	109.081
C2	C1	H6	109.081	C2	C4	H10	17.164
C2	C4	H13	111.291	C2	C4	H14	111.291
C3	C1	H5	109.650	C3	C1	H6	109.650
C4	C2	H7	109.650	C4	C2	H8	109.650
H5	C1	H6	105.647	H7	C2	H8	105.647
H9	C3	H11	107.516	H9	C3	H12	142.620
H10	C4	H13	94.631	H10	C4	H14	114.718
H11	C3	H12	94.089	H13	C4	H14	107.204

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	C	-0.051
4	C	-0.051
5	H	0.019
6	H	0.019
7	H	0.019
8	H	0.019
9	H	0.026
10	H	0.030
11	H	0.030
12	H	0.026
13	H	0.030
14	H	0.030

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	-28.626	-0.323	0.000
y	-0.323	-28.897	0.000
z	0.000	0.000	-28.065

Traceless
	x	y	z
x	-0.145	-0.323	0.000
y	-0.323	-0.551	0.000
z	0.000	0.000	0.697

Polar
3z²-r²	1.393
x²-y²	0.270
xy	-0.323
xz	0.000
yz	0.000

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

	x	y	z
x	6.888	0.251	0.000
y	0.251	8.309	0.000
z	0.000	0.000	6.556

<r²> (average value of r²) Å²

<r²>	120.292
(<r²>)^1/2	10.968

Conformer 2 (Gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-158.213816
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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3034	25.78
2	A	3042	3025	6.79
3	A	2990	2973	27.58
4	A	2967	2949	26.93
5	A	2949	2932	19.42
6	A	1433	1424	0.05
7	A	1427	1419	5.06
8	A	1409	1401	0.08
9	A	1345	1338	1.80
10	A	1324	1317	0.88
11	A	1262	1255	0.12
12	A	1144	1137	0.01
13	A	1081	1075	0.07
14	A	958	952	0.37
15	A	820	815	0.01
16	A	775	770	2.02
17	A	319	317	0.03
18	A	247	246	0.02
19	A	115	114	0.01
20	B	3048	3031	48.38
21	B	3042	3024	63.45
22	B	2993	2976	28.44
23	B	2964	2947	24.48
24	B	2949	2932	32.43
25	B	1429	1420	8.51
26	B	1419	1411	7.61
27	B	1404	1396	0.46
28	B	1351	1343	8.06
29	B	1308	1300	3.68
30	B	1237	1229	0.93
31	B	1111	1105	2.59
32	B	959	954	2.48
33	B	932	927	2.38
34	B	728	723	4.75
35	B	421	418	0.53
36	B	217	216	0.08

Unscaled Zero Point Vibrational Energy (zpe) 28084.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 27922.0 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.77142	0.11970	0.11246

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (Anti)

Conformer 2 (Gauche)

All results from a given calculation for CH₃CH₂CH₂CH₃ (Butane)