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	hartrees
Energy at 0K	-157.826010
Energy at 298.15K	-157.834472
Nuclear repulsion energy	121.926543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3041	36.13
2	A	3094	2990	42.03
3	A	3088	2984	46.89
4	A	3084	2980	30.66
5	A	3029	2927	33.31
6	A	3019	2917	42.06
7	A	2989	2888	30.47
8	A	2938	2839	56.57
9	A	2912	2814	46.88
10	A	1523	1471	4.84
11	A	1517	1466	8.23
12	A	1505	1454	6.64
13	A	1493	1443	8.55
14	A	1487	1436	0.82
15	A	1429	1381	5.96
16	A	1425	1377	1.03
17	A	1417	1369	0.81
18	A	1324	1279	5.95
19	A	1282	1239	0.09
20	A	1187	1147	0.32
21	A	1134	1096	0.28
22	A	1080	1044	0.80
23	A	1029	995	0.15
24	A	995	961	3.31
25	A	984	950	1.88
26	A	850	822	0.31
27	A	772	746	1.16
28	A	431	417	0.18
29	A	383	370	23.13
30	A	260	251	1.65
31	A	239	231	0.22
32	A	107	103	0.21
33	A	59	57	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.986	-0.042	-0.064
H2	2.092	-0.811	-0.840
H3	2.683	0.766	-0.297
H4	2.340	-0.507	0.872
C5	0.581	0.443	0.044
H6	0.406	1.478	0.327
C7	-0.571	-0.505	0.088
H8	-0.562	-1.066	1.040
H9	-0.442	-1.277	-0.685
C10	-1.937	0.168	-0.078
H11	-2.111	0.907	0.711
H12	-2.007	0.688	-1.038
H13	-2.750	-0.561	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0972	1.0931	1.1036	1.4901	2.2270	2.6023	2.9597	2.7930	3.9283	4.2760	4.1734	4.7644
H2	1.0972		1.7700	1.7562	2.1534	3.0730	2.8358	3.2623	2.5804	4.2155	4.7978	4.3681	4.9154
H3	1.0931	1.7700		1.7624	2.1541	2.4659	3.5146	3.9598	3.7537	4.6640	4.9011	4.7485	5.5996
H4	1.1036	1.7562	1.7624		2.1637	2.8242	3.0143	2.9601	3.2792	4.4327	4.6728	4.8953	5.1700
C5	1.4901	2.1534	2.1541	2.1637		1.0870	1.4926	2.1397	2.1302	2.5360	2.8118	2.8152	3.4803
H6	2.2270	3.0730	2.4659	2.8242	1.0870		2.2239	2.8145	3.0555	2.7152	2.6098	2.8828	3.7752
C7	2.6023	2.8358	3.5146	3.0143	1.4926	2.2239		1.1058	1.0999	1.5322	2.1805	2.1794	2.1836
H8	2.9597	3.2623	3.9598	2.9601	2.1397	2.8145	1.1058		1.7423	2.1598	2.5302	3.0790	2.4885
H9	2.7930	2.5804	3.7537	3.2792	2.1302	3.0555	1.0999	1.7423		2.1666	3.0830	2.5364	2.5041
C10	3.9283	4.2155	4.6640	4.4327	2.5360	2.7152	1.5322	2.1598	2.1666		1.0943	1.0936	1.0933
H11	4.2760	4.7978	4.9011	4.6728	2.8118	2.6098	2.1805	2.5302	3.0830	1.0943		1.7651	1.7647
H12	4.1734	4.3681	4.7485	4.8953	2.8152	2.8828	2.1794	3.0790	2.5364	1.0936	1.7651		1.7676
H13	4.7644	4.9154	5.5996	5.1700	3.4803	3.7752	2.1836	2.4885	2.5041	1.0933	1.7647	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.731	C1	C5	C7	121.487
H2	C1	H3	107.830	H2	C1	H4	105.878
H2	C1	C5	111.777	H3	C1	H4	106.698
H3	C1	C5	112.082	H4	C1	C5	112.208
C5	C7	H8	109.973	C5	C7	H9	109.573
C5	C7	C10	113.938	H6	C5	C7	118.257
C7	C10	H11	111.143	C7	C10	H12	111.103
C7	C10	H13	111.453	H8	C7	H9	104.360
H8	C7	C10	108.844	H9	C7	C10	109.715
H11	C10	H12	107.562	H11	C10	H13	107.545
H12	C10	H13	107.852

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: B3LYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.632	-0.421
2	H	0.208	0.115
3	H	0.213	0.128
4	H	0.207	0.117
5	C	-0.181	-0.079
6	H	0.191	0.083
7	C	-0.405	0.095
8	H	0.201	0.020
9	H	0.202	0.036
10	C	-0.622	-0.356
11	H	0.204	0.092
12	H	0.208	0.079
13	H	0.206	0.091

	x	y	z	Total
	0.074	-0.147	0.161	0.230
CHELPG
AIM
ESP	0.086	-0.181	0.148	0.249

	x	y	z
x	8.209	-0.016	-0.020
y	-0.016	6.703	0.018
z	-0.020	0.018	5.860

<r²>	117.269
(<r²>)^1/2	10.829

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)