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	hartrees
Energy at 0K	-618.005919
Energy at 298.15K	-618.015798
Nuclear repulsion energy	233.393834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3021	24.09
2	A	3129	3012	29.45
3	A	3117	3001	34.62
4	A	3111	2995	33.69
5	A	3091	2976	9.15
6	A	3068	2954	3.62
7	A	3044	2930	12.31
8	A	3043	2930	41.90
9	A	3027	2914	19.68
10	A	1519	1462	8.86
11	A	1512	1455	13.61
12	A	1508	1452	1.27
13	A	1498	1442	10.27
14	A	1481	1425	1.66
15	A	1424	1371	7.79
16	A	1421	1368	8.01
17	A	1402	1350	0.65
18	A	1337	1287	20.69
19	A	1325	1276	2.17
20	A	1275	1228	14.35
21	A	1185	1140	7.84
22	A	1138	1096	1.98
23	A	1103	1062	5.56
24	A	1049	1010	1.83
25	A	1011	973	11.22
26	A	977	941	7.85
27	A	858	826	9.30
28	A	798	769	12.98
29	A	615	592	27.26
30	A	461	444	1.38
31	A	387	373	2.59
32	A	326	314	1.14
33	A	252	243	0.19
34	A	233	224	0.05
35	A	214	206	0.87
36	A	112	108	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	1.469	-0.006
H2	-1.491	1.487	-1.085
H3	-2.264	1.256	0.491
H4	-0.984	2.466	0.304
C5	-0.260	0.444	0.356
H6	-0.126	0.402	1.440
Cl7	-0.891	-1.218	-0.069
C8	1.077	0.684	-0.329
H9	1.352	1.727	-0.124
H10	0.934	0.612	-1.413
C11	2.204	-0.235	0.121
H12	2.379	-0.154	1.199
H13	1.980	-1.281	-0.102
H14	3.138	0.021	-0.385

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0930	1.0915	1.0953	1.5152	2.1554	2.7216	2.5384	2.6825	2.7885	3.9124	4.2113	4.2931	4.6985
H2	1.0930		1.7702	1.7729	2.1629	3.0683	2.9512	2.7945	3.0104	2.5989	4.2511	4.7837	4.5466	4.9059
H3	1.0915	1.7702		1.7707	2.1661	2.4901	2.8848	3.4868	3.6975	3.7772	4.7242	4.9032	4.9794	5.6100
H4	1.0953	1.7729	1.7707		2.1486	2.5080	3.7045	2.7972	2.4873	3.1726	4.1827	4.3564	4.7948	4.8422
C5	1.5152	2.1629	2.1661	2.1486		1.0929	1.8281	1.5211	2.1156	2.1411	2.5665	2.8341	2.8638	3.5037
H6	2.1554	3.0683	2.4901	2.5080	1.0929		2.3424	2.1572	2.5271	3.0507	2.7514	2.5767	3.1049	3.7585
Cl7	2.7216	2.9512	2.8848	3.7045	1.8281	2.3424		2.7491	3.7027	2.9134	3.2525	3.6649	2.8715	4.2272
C8	2.5384	2.7945	3.4868	2.7972	1.5211	2.1572	2.7491		1.0983	1.0960	1.5225	2.1754	2.1743	2.1662
H9	2.6825	3.0104	3.6975	2.4873	2.1156	2.5271	3.7027	1.0983		1.7550	2.1537	2.5190	3.0731	2.4840
H10	2.7885	2.5989	3.7772	3.1726	2.1411	3.0507	2.9134	1.0960	1.7550		2.1645	3.0819	2.5291	2.5031
C11	3.9124	4.2511	4.7242	4.1827	2.5665	2.7514	3.2525	1.5225	2.1537	2.1645		1.0948	1.0922	1.0933
H12	4.2113	4.7837	4.9032	4.3564	2.8341	2.5767	3.6649	2.1754	2.5190	3.0819	1.0948		1.7666	1.7650
H13	4.2931	4.5466	4.9794	4.7948	2.8638	3.1049	2.8715	2.1743	3.0731	2.5291	1.0922	1.7666		1.7656
H14	4.6985	4.9059	5.6100	4.8422	3.5037	3.7585	4.2272	2.1662	2.4840	2.5031	1.0933	1.7650	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.413	C1	C5	Cl7	108.623
C1	C5	C8	113.445	H2	C1	H3	108.261
H2	C1	H4	108.230	H2	C1	C5	111.009
H3	C1	H4	108.145	H3	C1	C5	111.357
H4	C1	C5	109.736	C5	C8	H9	106.624
C5	C8	H10	108.710	C5	C8	C11	114.969
H6	C5	Cl7	103.756	H6	C5	C8	110.151
Cl7	C5	C8	110.000	C8	C11	H12	111.385
C8	C11	H13	111.456	C8	C11	H14	110.742
H9	C8	H10	106.219	H9	C8	C11	109.457
H10	C8	C11	110.443	H12	C11	H13	107.762
H12	C11	H14	107.539	H13	C11	H14	107.780

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

using model chemistry: B3PW91/6-311G*

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
1	C	-0.620
2	H	0.239
3	H	0.249
4	H	0.227
5	C	-0.344
6	H	0.266
7	Cl	-0.105
8	C	-0.417
9	H	0.224
10	H	0.237
11	C	-0.649
12	H	0.218
13	H	0.249
14	H	0.226

	x	y	z	Total
	0.932	2.168	0.369	2.388
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>	182.220
(<r²>)^1/2	13.499

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

using model chemistry: B3PW91/6-311G*

States and conformations

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