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	hartrees
Energy at 0K	-618.056179
Energy at 298.15K	-618.065931
HF Energy	-618.056179
Nuclear repulsion energy	232.796121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3030	22.53
2	A	3061	3022	25.97
3	A	3046	3006	33.46
4	A	3042	3002	32.55
5	A	3015	2976	12.31
6	A	2996	2957	2.78
7	A	2977	2938	21.56
8	A	2975	2937	37.34
9	A	2954	2916	21.59
10	A	1479	1459	5.77
11	A	1471	1452	9.44
12	A	1469	1450	0.55
13	A	1457	1438	8.92
14	A	1444	1425	0.96
15	A	1386	1368	5.26
16	A	1382	1364	4.05
17	A	1359	1341	0.62
18	A	1300	1283	5.65
19	A	1288	1272	10.88
20	A	1231	1215	14.80
21	A	1150	1135	8.63
22	A	1101	1086	2.61
23	A	1069	1055	3.53
24	A	1010	997	1.28
25	A	984	972	7.07
26	A	950	938	7.06
27	A	828	817	7.81
28	A	780	770	11.68
29	A	576	569	26.85
30	A	454	448	1.31
31	A	379	374	3.37
32	A	320	316	1.51
33	A	242	239	0.17
34	A	226	223	0.11
35	A	211	209	1.04
36	A	106	104	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-1.326	1.471	-0.008
H2	-1.494	1.485	-1.089
H3	-2.274	1.253	0.488
H4	-0.992	2.469	0.303
C5	-0.262	0.448	0.358
H6	-0.129	0.402	1.443
Cl7	-0.885	-1.227	-0.070
C8	1.078	0.696	-0.327
H9	1.350	1.738	-0.106
H10	0.933	0.634	-1.412
C11	2.205	-0.234	0.119
H12	2.363	-0.170	1.202
H13	1.977	-1.275	-0.125
H14	3.146	0.032	-0.373

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0941	1.0924	1.0966	1.5204	2.1638	2.7341	2.5453	2.6905	2.7886	3.9233	4.2145	4.2965	4.7112
H2	1.0941		1.7748	1.7767	2.1646	3.0738	2.9599	2.7956	3.0192	2.5922	4.2542	4.7812	4.5375	4.9138
H3	1.0924	1.7748		1.7762	2.1707	2.4980	2.8963	3.4941	3.7043	3.7792	4.7343	4.9028	4.9836	5.6219
H4	1.0966	1.7767	1.7762		2.1492	2.5133	3.7154	2.7972	2.4873	3.1650	4.1910	4.3619	4.7971	4.8491
C5	1.5204	2.1646	2.1707	2.1492		1.0943	1.8370	1.5253	2.1166	2.1444	2.5715	2.8261	2.8663	3.5104
H6	2.1638	3.0738	2.4980	2.5133	1.0943		2.3482	2.1619	2.5242	3.0553	2.7577	2.5677	3.1153	3.7625
Cl7	2.7341	2.9599	2.8963	3.7154	1.8370	2.3482		2.7594	3.7129	2.9274	3.2515	3.6450	2.8630	4.2339
C8	2.5453	2.7956	3.4941	2.7972	1.5253	2.1619	2.7594		1.0996	1.0968	1.5282	2.1766	2.1753	2.1723
H9	2.6905	3.0192	3.7043	2.4873	2.1166	2.5242	3.7129	1.0996		1.7604	2.1616	2.5252	3.0775	2.4909
H10	2.7886	2.5922	3.7792	3.1650	2.1444	3.0553	2.9274	1.0968	1.7604		2.1718	3.0859	2.5273	2.5171
C11	3.9233	4.2542	4.7343	4.1910	2.5715	2.7577	3.2515	1.5282	2.1616	2.1718		1.0960	1.0931	1.0944
H12	4.2145	4.7812	4.9028	4.3619	2.8261	2.5677	3.6450	2.1766	2.5252	3.0859	1.0960		1.7698	1.7702
H13	4.2965	4.5375	4.9836	4.7971	2.8663	3.1153	2.8630	2.1753	3.0775	2.5273	1.0931	1.7698		1.7712
H14	4.7112	4.9138	5.6219	4.8491	3.5104	3.7625	4.2339	2.1723	2.4909	2.5171	1.0944	1.7702	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.169	C1	C5	Cl7	108.910
C1	C5	C8	113.206	H2	C1	H3	108.457
H2	C1	H4	108.392	H2	C1	C5	110.614
H3	C1	H4	108.416	H3	C1	C5	111.352
H4	C1	C5	109.533	C5	C8	H9	106.444
C5	C8	H10	108.587	C5	C8	C11	115.002
H6	C5	Cl7	103.963	H6	C5	C8	109.743
Cl7	C5	C8	110.448	C8	C11	H12	111.016
C8	C11	H13	111.129	C8	C11	H14	110.814
H9	C8	H10	106.480	H9	C8	C11	109.357
H10	C8	C11	110.562	H12	C11	H13	107.912
H12	C11	H14	107.770	H13	C11	H14	108.061

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

using model chemistry: B97D3/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.277
2	H	0.137
3	H	0.129
4	H	0.129
5	C	-0.211
6	H	0.150
7	Cl	-0.347
8	C	0.121
9	H	0.122
10	H	0.132
11	C	-0.472
12	H	0.123
13	H	0.150
14	H	0.114

	x	y	z	Total
	0.850	2.055	0.354	2.251
CHELPG
AIM
ESP

	x	y	z
x	10.854	0.056	0.054
y	0.056	10.800	0.033
z	0.054	0.033	8.607

<r²>	182.883
(<r²>)^1/2	13.523

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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