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	hartrees
Energy at 0K	-618.157058
Energy at 298.15K	-618.166922
HF Energy	-618.157058
Nuclear repulsion energy	232.891737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3015	18.73
2	A	3107	3006	22.17
3	A	3093	2993	29.66
4	A	3087	2987	27.95
5	A	3073	2973	3.34
6	A	3046	2947	6.32
7	A	3029	2931	11.70
8	A	3029	2930	35.59
9	A	3007	2909	19.09
10	A	1508	1459	5.98
11	A	1499	1450	9.26
12	A	1497	1449	1.07
13	A	1488	1439	9.20
14	A	1475	1427	0.99
15	A	1417	1371	8.20
16	A	1415	1369	2.21
17	A	1395	1349	0.69
18	A	1332	1289	5.58
19	A	1318	1275	12.08
20	A	1260	1219	15.59
21	A	1178	1140	8.55
22	A	1126	1089	2.26
23	A	1094	1059	3.68
24	A	1030	996	1.24
25	A	1008	976	7.41
26	A	972	940	6.97
27	A	846	818	8.34
28	A	796	770	11.65
29	A	593	573	27.27
30	A	459	444	1.36
31	A	384	371	3.06
32	A	324	313	1.46
33	A	248	240	0.15
34	A	230	223	0.08
35	A	211	205	1.08
36	A	115	111	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	1.477	-0.008
H2	-1.488	1.495	-1.084
H3	-2.262	1.265	0.488
H4	-0.978	2.468	0.304
C5	-0.262	0.444	0.355
H6	-0.129	0.406	1.434
Cl7	-0.892	-1.223	-0.069
C8	1.079	0.690	-0.326
H9	1.355	1.726	-0.107
H10	0.940	0.625	-1.407
C11	2.206	-0.240	0.120
H12	2.368	-0.173	1.197
H13	1.982	-1.277	-0.123
H14	3.141	0.028	-0.374

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0898	1.0884	1.0921	1.5201	2.1537	2.7340	2.5420	2.6854	2.7887	3.9210	4.2130	4.2990	4.7015
H2	1.0898		1.7671	1.7700	2.1620	3.0616	2.9613	2.7948	3.0151	2.5988	4.2543	4.7798	4.5436	4.9069
H3	1.0884	1.7671		1.7688	2.1659	2.4872	2.8942	3.4869	3.6950	3.7754	4.7293	4.8997	4.9849	5.6094
H4	1.0921	1.7700	1.7688		2.1473	2.4999	3.7104	2.7913	2.4830	3.1629	4.1838	4.3550	4.7927	4.8351
C5	1.5201	2.1620	2.1659	2.1473		1.0886	1.8315	1.5244	2.1151	2.1404	2.5722	2.8298	2.8684	3.5051
H6	2.1537	3.0616	2.4872	2.4999	1.0886		2.3444	2.1536	2.5139	3.0434	2.7562	2.5736	3.1166	3.7552
Cl7	2.7340	2.9613	2.8942	3.7104	1.8315	2.3444		2.7589	3.7079	2.9259	3.2562	3.6515	2.8753	4.2338
C8	2.5420	2.7948	3.4869	2.7913	1.5244	2.1536	2.7589		1.0944	1.0920	1.5271	2.1734	2.1738	2.1657
H9	2.6854	3.0151	3.6950	2.4830	2.1151	2.5139	3.7079	1.0944		1.7537	2.1537	2.5160	3.0678	2.4782
H10	2.7887	2.5988	3.7754	3.1629	2.1404	3.0434	2.9259	1.0920	1.7537		2.1634	3.0750	2.5202	2.5035
C11	3.9210	4.2543	4.7293	4.1838	2.5722	2.7562	3.2562	1.5271	2.1537	2.1634		1.0916	1.0889	1.0903
H12	4.2130	4.7798	4.8997	4.3550	2.8298	2.5736	3.6515	2.1734	2.5160	3.0750	1.0916		1.7638	1.7623
H13	4.2990	4.5436	4.9849	4.7927	2.8684	3.1166	2.8753	2.1738	3.0678	2.5202	1.0889	1.7638		1.7636
H14	4.7015	4.9069	5.6094	4.8351	3.5051	3.7552	4.2338	2.1657	2.4782	2.5035	1.0903	1.7623	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.202	C1	C5	Cl7	108.968
C1	C5	C8	113.223	H2	C1	H3	108.442
H2	C1	H4	108.435	H2	C1	C5	110.790
H3	C1	H4	108.426	H3	C1	C5	111.187
H4	C1	C5	109.485	C5	C8	H9	106.586
C5	C8	H10	108.663	C5	C8	C11	114.903
H6	C5	Cl7	103.887	H6	C5	C8	109.888
Cl7	C5	C8	110.260	C8	C11	H12	111.096
C8	C11	H13	111.288	C8	C11	H14	110.558
H9	C8	H10	106.668	H9	C8	C11	109.369
H10	C8	C11	110.281	H12	C11	H13	107.976
H12	C11	H14	107.736	H13	C11	H14	108.047

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.844
2	H	0.189
3	H	0.227
4	H	0.182
5	C	0.494
6	H	0.178
7	Cl	-0.456
8	C	-0.152
9	H	0.155
10	H	0.208
11	C	-0.761
12	H	0.182
13	H	0.229
14	H	0.167

	x	y	z	Total
	0.891	2.096	0.369	2.307
CHELPG
AIM
ESP

	x	y	z
x	10.662	0.105	0.058
y	0.105	10.698	0.043
z	0.058	0.043	8.564

<r²>	183.126
(<r²>)^1/2	13.532

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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