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	hartrees
Energy at 0K	-618.119825
Energy at 298.15K	-618.129684
Nuclear repulsion energy	232.286863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3019	28.59
2	A	3115	3010	31.95
3	A	3102	2998	40.99
4	A	3094	2990	36.21
5	A	3084	2980	2.21
6	A	3056	2953	6.67
7	A	3036	2933	14.38
8	A	3035	2933	40.97
9	A	3015	2913	21.20
10	A	1525	1474	8.23
11	A	1517	1466	12.22
12	A	1515	1464	0.99
13	A	1504	1453	9.24
14	A	1488	1438	1.32
15	A	1431	1383	8.97
16	A	1428	1380	4.03
17	A	1406	1359	0.60
18	A	1341	1296	15.90
19	A	1332	1287	6.55
20	A	1276	1233	17.11
21	A	1184	1144	7.94
22	A	1131	1093	2.07
23	A	1104	1067	5.23
24	A	1036	1001	1.19
25	A	1014	980	9.04
26	A	978	945	8.08
27	A	850	821	8.28
28	A	801	774	13.15
29	A	593	573	31.87
30	A	461	445	1.52
31	A	385	372	3.33
32	A	326	315	1.31
33	A	250	242	0.19
34	A	233	225	0.07
35	A	215	208	0.90
36	A	112	108	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.308	1.488	-0.006
H2	-1.484	1.508	-1.084
H3	-2.256	1.282	0.493
H4	-0.969	2.482	0.303
C5	-0.255	0.453	0.357
H6	-0.123	0.406	1.439
Cl7	-0.908	-1.222	-0.069
C8	1.088	0.680	-0.331
H9	1.372	1.720	-0.128
H10	0.946	0.607	-1.415
C11	2.213	-0.250	0.122
H12	2.387	-0.169	1.200
H13	1.984	-1.293	-0.101
H14	3.149	0.003	-0.382

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0924	1.0909	1.0950	1.5197	2.1594	2.7396	2.5487	2.6920	2.7998	3.9280	4.2246	4.3104	4.7123
H2	1.0924		1.7694	1.7721	2.1675	3.0713	2.9683	2.8048	3.0191	2.6128	4.2677	4.7971	4.5653	4.9216
H3	1.0909	1.7694		1.7700	2.1698	2.4926	2.8983	3.4956	3.7061	3.7873	4.7384	4.9151	4.9962	5.6223
H4	1.0950	1.7721	1.7700		2.1513	2.5133	3.7229	2.8071	2.4985	3.1835	4.1973	4.3692	4.8100	4.8547
C5	1.5197	2.1675	2.1698	2.1513		1.0914	1.8474	1.5255	2.1182	2.1456	2.5769	2.8421	2.8766	3.5122
H6	2.1594	3.0713	2.4926	2.5133	1.0914		2.3534	2.1620	2.5335	3.0539	2.7602	2.5856	3.1142	3.7660
Cl7	2.7396	2.9683	2.8983	3.7229	1.8474	2.3534		2.7687	3.7224	2.9308	3.2743	3.6842	2.8933	4.2493
C8	2.5487	2.8048	3.4956	2.8071	1.5255	2.1620	2.7687		1.0979	1.0952	1.5283	2.1800	2.1792	2.1700
H9	2.6920	3.0191	3.7061	2.4985	2.1182	2.5335	3.7224	1.0979		1.7543	2.1570	2.5229	3.0755	2.4845
H10	2.7998	2.6128	3.7873	3.1835	2.1456	3.0539	2.9308	1.0952	1.7543		2.1683	3.0846	2.5324	2.5068
C11	3.9280	4.2677	4.7384	4.1973	2.5769	2.7602	3.2743	1.5283	2.1570	2.1683		1.0945	1.0914	1.0929
H12	4.2246	4.7971	4.9151	4.3692	2.8421	2.5856	3.6842	2.1800	2.5229	3.0846	1.0945		1.7660	1.7645
H13	4.3104	4.5653	4.9962	4.8100	2.8766	3.1142	2.8933	2.1792	3.0755	2.5324	1.0914	1.7660		1.7652
H14	4.7123	4.9216	5.6223	4.8547	3.5122	3.7660	4.2493	2.1700	2.4845	2.5068	1.0929	1.7645	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.507	C1	C5	Cl7	108.510
C1	C5	C8	113.636	H2	C1	H3	108.277
H2	C1	H4	108.213	H2	C1	C5	111.091
H3	C1	H4	108.137	H3	C1	C5	111.370
H4	C1	C5	109.649	C5	C8	H9	106.551
C5	C8	H10	108.800	C5	C8	C11	115.090
H6	C5	Cl7	103.399	H6	C5	C8	110.306
Cl7	C5	C8	109.976	C8	C11	H12	111.365
C8	C11	H13	111.487	C8	C11	H14	110.662
H9	C8	H10	106.241	H9	C8	C11	109.340
H10	C8	C11	110.393	H12	C11	H13	107.787
H12	C11	H14	107.542	H13	C11	H14	107.826

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

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	-0.584	-0.461
2	H	0.225	0.131
3	H	0.235	0.141
4	H	0.212	0.129
5	C	-0.302	0.137
6	H	0.251	0.086
7	Cl	-0.122	-0.235
8	C	-0.381	0.110
9	H	0.208	0.015
10	H	0.221	0.026
11	C	-0.611	-0.336
12	H	0.203	0.076
13	H	0.235	0.088
14	H	0.212	0.092

	x	y	z	Total
	0.972	2.215	0.379	2.448
CHELPG
AIM
ESP	0.972	2.267	0.435	2.504

	x	y	z
x	8.984	0.353	0.059
y	0.353	9.536	0.215
z	0.059	0.215	7.006

<r²>	184.164
(<r²>)^1/2	13.571

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

using model chemistry: B3LYP/6-311G*

States and conformations

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