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	hartrees
Energy at 0K	-613.572372
Energy at 298.15K	-613.582373
HF Energy	-613.157009
Nuclear repulsion energy	229.543520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3041	19.62
2	A	3183	3038	13.07
3	A	3169	3025	15.01
4	A	3159	3016	17.33
5	A	3156	3012	5.94
6	A	3130	2987	2.19
7	A	3090	2949	15.02
8	A	3087	2946	14.97
9	A	3073	2934	10.33
10	A	1609	1536	6.66
11	A	1600	1527	8.63
12	A	1596	1523	4.08
13	A	1589	1516	7.23
14	A	1572	1500	1.95
15	A	1498	1430	5.46
16	A	1496	1428	10.46
17	A	1440	1374	0.61
18	A	1394	1330	5.12
19	A	1383	1320	9.99
20	A	1309	1250	23.79
21	A	1229	1173	11.14
22	A	1154	1102	2.59
23	A	1132	1080	1.77
24	A	1063	1014	11.00
25	A	1046	998	2.28
26	A	999	953	7.16
27	A	862	823	5.99
28	A	837	799	15.57
29	A	591	564	20.94
30	A	468	447	1.21
31	A	382	365	2.49
32	A	327	312	1.49
33	A	265	253	0.19
34	A	242	231	0.09
35	A	224	214	1.35
36	A	124	119	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	-1.299	1.526	-0.014
H2	-1.461	1.501	-1.096
H3	-2.246	1.319	0.491
H4	-0.954	2.527	0.273
C5	-0.234	0.498	0.379
H6	-0.099	0.445	1.461
Cl7	-0.926	-1.243	-0.068
C8	1.106	0.694	-0.340
H9	1.425	1.727	-0.138
H10	0.940	0.601	-1.419
C11	2.210	-0.286	0.122
H12	2.392	-0.176	1.197
H13	1.905	-1.317	-0.078
H14	3.144	-0.084	-0.411

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0939	1.0932	1.0969	1.5319	2.1872	2.7944	2.5651	2.7342	2.8004	3.9513	4.2408	4.2842	4.7425
H2	1.0939		1.7795	1.7839	2.1653	3.0833	2.9785	2.7948	3.0493	2.5846	4.2606	4.7869	4.5068	4.9186
H3	1.0932	1.7795		1.7826	2.1760	2.5124	2.9354	3.5090	3.7469	3.7832	4.7501	4.9234	4.9502	5.6423
H4	1.0969	1.7839	1.7826		2.1558	2.5449	3.7852	2.8238	2.5430	3.1871	4.2359	4.3991	4.8033	4.9066
C5	1.5319	2.1653	2.1760	2.1558		1.0914	1.9257	1.5329	2.1286	2.1498	2.5790	2.8313	2.8422	3.5177
H6	2.1872	3.0833	2.5124	2.5449	1.0914		2.4228	2.1809	2.5544	3.0656	2.7673	2.5807	3.0808	3.7819
Cl7	2.7944	2.9785	2.9354	3.7852	1.9257	2.4228		2.8200	3.7883	2.9500	3.2835	3.7073	2.8323	4.2459
C8	2.5651	2.7948	3.5090	2.8238	1.5329	2.1809	2.8200		1.0996	1.0960	1.5471	2.1848	2.1801	2.1833
H9	2.7342	3.0493	3.7469	2.5430	2.1286	2.5544	3.7883	1.0996		1.7733	2.1764	2.5178	3.0820	2.5115
H10	2.8004	2.5846	3.7832	3.1871	2.1498	3.0656	2.9500	1.0960	1.7733		2.1850	3.0912	2.5313	2.5191
C11	3.9513	4.2606	4.7501	4.2359	2.5790	2.7673	3.2835	1.5471	2.1764	2.1850		1.0958	1.0929	1.0949
H12	4.2408	4.7869	4.9234	4.3991	2.8313	2.5807	3.7073	2.1848	2.5178	3.0912	1.0958		1.7785	1.7775
H13	4.2842	4.5068	4.9502	4.8033	2.8422	3.0808	2.8323	2.1801	3.0820	2.5313	1.0929	1.7785		1.7795
H14	4.7425	4.9186	5.6423	4.9066	3.5177	3.7819	4.2459	2.1833	2.5115	2.5191	1.0949	1.7775	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.879	C1	C5	Cl7	107.295
C1	C5	C8	113.642	H2	C1	H3	108.904
H2	C1	H4	109.025	H2	C1	C5	109.979
H3	C1	H4	108.968	H3	C1	C5	110.874
H4	C1	C5	109.059	C5	C8	H9	106.763
C5	C8	H10	108.581	C5	C8	C11	113.717
H6	C5	Cl7	103.356	H6	C5	C8	111.304
Cl7	C5	C8	108.717	C8	C11	H12	110.345
C8	C11	H13	110.150	C8	C11	H14	110.279
H9	C8	H10	107.738	H9	C8	C11	109.467
H10	C8	C11	110.353	H12	C11	H13	108.700
H12	C11	H14	108.460	H13	C11	H14	108.859

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.519	-0.486
2	H	0.207	0.147
3	H	0.211	0.153
4	H	0.194	0.140
5	C	-0.338	0.143
6	H	0.241	0.100
7	Cl	-0.081	-0.250
8	C	-0.367	-0.015
9	H	0.199	0.048
10	H	0.209	0.063
11	C	-0.536	-0.313
12	H	0.180	0.081
13	H	0.214	0.092
14	H	0.187	0.095

	x	y	z	Total
	1.041	2.430	0.415	2.676
CHELPG
AIM
ESP	1.047	2.482	0.464	2.733

	x	y	z
x	7.350	0.632	0.107
y	0.632	8.385	0.355
z	0.107	0.355	5.883

<r²>	187.228
(<r²>)^1/2	13.683

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

using model chemistry: MP2/3-21G

States and conformations

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