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	hartrees
Energy at 0K	-618.024515
Energy at 298.15K	-618.034429
Nuclear repulsion energy	233.752578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3017	17.14
2	A	3173	3009	20.97
3	A	3160	2997	23.83
4	A	3155	2992	29.72
5	A	3127	2965	14.70
6	A	3109	2948	1.71
7	A	3081	2922	15.21
8	A	3080	2921	29.03
9	A	3063	2905	18.23
10	A	1539	1460	7.14
11	A	1531	1452	11.38
12	A	1529	1450	0.81
13	A	1519	1441	7.88
14	A	1505	1428	0.86
15	A	1446	1372	6.35
16	A	1443	1368	7.24
17	A	1420	1346	0.40
18	A	1348	1278	19.78
19	A	1340	1271	4.27
20	A	1288	1221	13.87
21	A	1200	1138	7.51
22	A	1152	1092	2.54
23	A	1115	1058	4.53
24	A	1063	1008	2.02
25	A	1021	969	11.52
26	A	987	936	7.57
27	A	870	825	9.87
28	A	809	767	12.61
29	A	631	598	24.95
30	A	464	440	1.35
31	A	393	373	2.31
32	A	329	312	1.30
33	A	256	243	0.19
34	A	235	223	0.07
35	A	218	206	1.17
36	A	117	111	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.329	1.458	-0.010
H2	-1.497	1.470	-1.090
H3	-2.277	1.237	0.485
H4	-1.001	2.456	0.301
C5	-0.266	0.439	0.357
H6	-0.133	0.405	1.442
Cl7	-0.875	-1.222	-0.070
C8	1.071	0.697	-0.322
H9	1.339	1.738	-0.096
H10	0.930	0.641	-1.407
C11	2.199	-0.226	0.117
H12	2.366	-0.161	1.197
H13	1.973	-1.267	-0.126
H14	3.134	0.043	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0934	1.0919	1.0954	1.5167	2.1552	2.7178	2.5362	2.6841	2.7788	3.9105	4.2103	4.2824	4.6961
H2	1.0934		1.7725	1.7750	2.1617	3.0671	2.9450	2.7898	3.0177	2.5848	4.2419	4.7767	4.5238	4.8976
H3	1.0919	1.7725		1.7738	2.1668	2.4910	2.8838	3.4855	3.6967	3.7709	4.7230	4.9009	4.9706	5.6083
H4	1.0954	1.7750	1.7738		2.1472	2.5024	3.6980	2.7878	2.4799	3.1528	4.1791	4.3578	4.7842	4.8359
C5	1.5167	2.1617	2.1668	2.1472		1.0935	1.8194	1.5220	2.1148	2.1416	2.5646	2.8276	2.8567	3.5023
H6	2.1552	3.0671	2.4910	2.5024	1.0935		2.3416	2.1554	2.5120	3.0503	2.7552	2.5740	3.1133	3.7591
Cl7	2.7178	2.9450	2.8838	3.6980	1.8194	2.3416		2.7448	3.6968	2.9184	3.2365	3.6380	2.8493	4.2155
C8	2.5362	2.7898	3.4855	2.7878	1.5220	2.1554	2.7448		1.0983	1.0961	1.5223	2.1730	2.1708	2.1652
H9	2.6841	3.0177	3.6967	2.4799	2.1148	2.5120	3.6968	1.0983		1.7583	2.1547	2.5168	3.0718	2.4853
H10	2.7788	2.5848	3.7709	3.1528	2.1416	3.0503	2.9184	1.0961	1.7583		2.1642	3.0802	2.5237	2.5030
C11	3.9105	4.2419	4.7230	4.1791	2.5646	2.7552	3.2365	1.5223	2.1547	2.1642		1.0951	1.0927	1.0936
H12	4.2103	4.7767	4.9009	4.3578	2.8276	2.5740	3.6380	2.1730	2.5168	3.0802	1.0951		1.7690	1.7678
H13	4.2824	4.5238	4.9706	4.7842	2.8567	3.1133	2.8493	2.1708	3.0718	2.5237	1.0927	1.7690		1.7690
H14	4.6961	4.8976	5.6083	4.8359	3.5023	3.7591	4.2155	2.1652	2.4853	2.5030	1.0936	1.7678	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.264	C1	C5	Cl7	108.768
C1	C5	C8	113.155	H2	C1	H3	108.405
H2	C1	H4	108.379	H2	C1	C5	110.791
H3	C1	H4	108.382	H3	C1	C5	111.281
H4	C1	C5	109.522	C5	C8	H9	106.501
C5	C8	H10	108.679	C5	C8	C11	114.790
H6	C5	Cl7	104.218	H6	C5	C8	109.911
Cl7	C5	C8	110.142	C8	C11	H12	111.189
C8	C11	H13	111.164	C8	C11	H14	110.663
H9	C8	H10	106.503	H9	C8	C11	109.552
H10	C8	C11	110.430	H12	C11	H13	107.913
H12	C11	H14	107.741	H13	C11	H14	108.028

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.508
2	H	0.192
3	H	0.196
4	H	0.179
5	C	-0.253
6	H	0.213
7	Cl	-0.093
8	C	-0.309
9	H	0.175
10	H	0.185
11	C	-0.522
12	H	0.170
13	H	0.198
14	H	0.176

	x	y	z	Total
	0.849	2.096	0.373	2.292
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	181.075
(<r²>)^1/2	13.456

All results from a given calculation for CH3CHClCH2CH3 (Butane, 2-chloro-)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CHClCH₂CH₃ (Butane, 2-chloro-)