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	hartrees
Energy at 0K	-617.968357
Energy at 298.15K	-617.978122
HF Energy	-617.968357
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3036	25.43
2	A	3090	3030	26.92
3	A	3071	3011	35.78
4	A	3066	3006	39.14
5	A	3041	2981	17.33
6	A	3022	2963	2.48
7	A	2997	2938	20.68
8	A	2995	2937	38.10
9	A	2973	2915	23.10
10	A	1509	1480	5.90
11	A	1501	1472	8.02
12	A	1499	1469	0.74
13	A	1488	1458	5.54
14	A	1473	1444	0.43
15	A	1414	1386	4.66
16	A	1408	1381	3.31
17	A	1385	1357	0.30
18	A	1317	1292	12.33
19	A	1310	1284	10.97
20	A	1253	1228	17.92
21	A	1167	1144	8.60
22	A	1115	1093	3.36
23	A	1085	1064	3.49
24	A	1023	1003	1.31
25	A	997	977	8.74
26	A	962	943	8.04
27	A	837	820	8.01
28	A	790	775	13.11
29	A	575	564	30.72
30	A	456	447	1.60
31	A	381	374	3.87
32	A	322	316	1.83
33	A	248	244	0.24
34	A	230	225	0.07
35	A	219	215	1.37
36	A	108	106	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	1.483	-0.010
H2	-1.489	1.495	-1.096
H3	-2.277	1.268	0.487
H4	-0.984	2.483	0.301
C5	-0.260	0.454	0.360
H6	-0.127	0.412	1.450
Cl7	-0.895	-1.230	-0.069
C8	1.086	0.696	-0.325
H9	1.365	1.740	-0.098
H10	0.942	0.639	-1.416
C11	2.211	-0.244	0.118
H12	2.370	-0.185	1.205
H13	1.974	-1.286	-0.133
H14	3.156	0.022	-0.376

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0986	1.0972	1.1014	1.5250	2.1703	2.7476	2.5536	2.7018	2.7957	3.9357	4.2303	4.3077	4.7255
H2	1.0986		1.7829	1.7847	2.1720	3.0845	2.9729	2.8046	3.0340	2.5974	4.2656	4.7973	4.5457	4.9266
H3	1.0972	1.7829		1.7843	2.1783	2.5064	2.9086	3.5065	3.7188	3.7915	4.7503	4.9210	4.9981	5.6405
H4	1.1014	1.7847	1.7843		2.1555	2.5189	3.7335	2.8059	2.4963	3.1716	4.2052	4.3800	4.8117	4.8641
C5	1.5250	2.1720	2.1783	2.1555		1.0986	1.8508	1.5300	2.1227	2.1526	2.5796	2.8352	2.8750	3.5216
H6	2.1703	3.0845	2.5064	2.5189	1.0986		2.3659	2.1689	2.5271	3.0670	2.7699	2.5786	3.1316	3.7772
Cl7	2.7476	2.9729	2.9086	3.7335	1.8508	2.3659		2.7753	3.7328	2.9468	3.2646	3.6577	2.8709	4.2519
C8	2.5536	2.8046	3.5065	2.8059	1.5300	2.1689	2.7753		1.1042	1.1012	1.5319	2.1834	2.1808	2.1778
H9	2.7018	3.0340	3.7188	2.4963	2.1227	2.5271	3.7328	1.1042		1.7682	2.1678	2.5323	3.0871	2.4971
H10	2.7957	2.5974	3.7915	3.1716	2.1526	3.0670	2.9468	1.1012	1.7682		2.1779	3.0965	2.5335	2.5227
C11	3.9357	4.2656	4.7503	4.2052	2.5796	2.7699	3.2646	1.5319	2.1678	2.1779		1.1008	1.0977	1.0993
H12	4.2303	4.7973	4.9210	4.3800	2.8352	2.5786	3.6577	2.1834	2.5323	3.0965	1.1008		1.7781	1.7787
H13	4.3077	4.5457	4.9981	4.8117	2.8750	3.1316	2.8709	2.1808	3.0871	2.5335	1.0977	1.7781		1.7800
H14	4.7255	4.9266	5.6405	4.8641	3.5216	3.7772	4.2519	2.1778	2.4971	2.5227	1.0993	1.7787	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.928	C1	C5	Cl7	108.943
C1	C5	C8	113.112	H2	C1	H3	108.456
H2	C1	H4	108.378	H2	C1	C5	110.613
H3	C1	H4	108.400	H3	C1	C5	111.388
H4	C1	C5	109.527	C5	C8	H9	106.424
C5	C8	H10	108.628	C5	C8	C11	115.150
H6	C5	Cl7	104.277	H6	C5	C8	109.555
Cl7	C5	C8	110.656	C8	C11	H12	111.024
C8	C11	H13	111.099	C8	C11	H14	110.755
H9	C8	H10	106.463	H9	C8	C11	109.242
H10	C8	C11	110.515	H12	C11	H13	107.943
H12	C11	H14	107.796	H13	C11	H14	108.089

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

using model chemistry: B97D3/6-31G*

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	-0.446
2	H	0.170
3	H	0.173
4	H	0.157
5	C	-0.197
6	H	0.185
7	Cl	-0.114
8	C	-0.254
9	H	0.149
10	H	0.160
11	C	-0.460
12	H	0.147
13	H	0.177
14	H	0.152

	x	y	z	Total
	0.878	2.117	0.367	2.321
CHELPG
AIM
ESP

	x	y	z
x	8.508	0.325	0.040
y	0.325	8.912	0.201
z	0.040	0.201	6.688

<r²>	183.706
(<r²>)^1/2	13.554

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

using model chemistry: B97D3/6-31G*

States and conformations

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