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	hartrees
Energy at 0K	-41.811400
Energy at 298.15K	-41.821510
Nuclear repulsion energy	103.902261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	2998	60.09
2	A	3267	2981	28.00
3	A	3260	2975	28.44
4	A	3242	2958	22.24
5	A	3231	2948	67.54
6	A	3210	2929	4.94
7	A	3157	2881	48.03
8	A	3150	2875	31.17
9	A	3141	2866	37.75
10	A	1645	1501	8.32
11	A	1637	1494	11.04
12	A	1634	1491	2.17
13	A	1625	1483	8.79
14	A	1618	1477	2.02
15	A	1562	1425	11.34
16	A	1559	1423	1.50
17	A	1530	1396	1.27
18	A	1446	1320	6.86
19	A	1432	1306	26.44
20	A	1372	1252	27.05
21	A	1289	1176	10.45
22	A	1229	1122	1.36
23	A	1197	1093	4.83
24	A	1113	1015	1.26
25	A	1108	1011	9.75
26	A	1056	963	8.54
27	A	911	831	9.81
28	A	866	791	16.36
29	A	587	535	59.40
30	A	483	440	4.32
31	A	397	362	7.40
32	A	338	309	2.52
33	A	254	232	0.49
34	A	241	220	0.14
35	A	220	201	1.59
36	A	111	101	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.754	-0.871	0.005
H2	1.919	-0.876	-1.067
H3	2.614	-0.419	0.484
H4	1.671	-1.901	0.347
C5	0.467	-0.123	0.356
H6	0.327	-0.057	1.425
Cl7	0.711	1.708	-0.135
C8	-0.786	-0.668	-0.340
H9	-0.810	-1.739	-0.135
H10	-0.671	-0.556	-1.414
C11	-2.109	-0.033	0.125
H12	-2.249	-0.159	1.196
H13	-2.135	1.028	-0.096
H14	-2.949	-0.504	-0.378

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0844	1.0831	1.0882	1.5291	2.1718	2.7854	2.5709	2.7102	2.8272	3.9539	4.2362	4.3289	4.7321
H2	1.0844		1.7593	1.7634	2.1679	3.0686	3.0005	2.8084	3.0100	2.6329	4.2837	4.7962	4.5827	4.9300
H3	1.0831	1.7593		1.7617	2.1704	2.4996	2.9200	3.5067	3.7211	3.7961	4.7514	4.9211	4.9979	5.6291
H4	1.0882	1.7634	1.7617		2.1474	2.5245	3.7655	2.8333	2.5327	3.2242	4.2221	4.3729	4.8231	4.8804
C5	1.5291	2.1679	2.1704	2.1474		1.0800	1.9113	1.5340	2.1178	2.1490	2.5878	2.8430	2.8812	3.5146
H6	2.1718	3.0686	2.4996	2.5245	1.0800		2.3868	2.1744	2.5606	3.0506	2.7608	2.5875	3.0905	3.7654
Cl7	2.7854	3.0005	2.9200	3.7655	1.9113	2.3868		2.8161	3.7677	2.9448	3.3238	3.7441	2.9264	4.2831
C8	2.5709	2.8084	3.5067	2.8333	1.5340	2.1744	2.8161		1.0902	1.0859	1.5393	2.1816	2.1812	2.1692
H9	2.7102	3.0100	3.7211	2.5327	2.1178	2.5606	3.7677	1.0902		1.7476	2.1598	2.5176	3.0681	2.4814
H10	2.8272	2.6329	3.7961	3.2242	2.1490	3.0506	2.9448	1.0859	1.7476		2.1695	3.0755	2.5275	2.5024
C11	3.9539	4.2837	4.7514	4.2221	2.5878	2.7608	3.3238	1.5393	2.1598	2.1695		1.0880	1.0838	1.0865
H12	4.2362	4.7962	4.9211	4.3729	2.8430	2.5875	3.7441	2.1816	2.5176	3.0755	1.0880		1.7584	1.7569
H13	4.3289	4.5827	4.9979	4.8231	2.8812	3.0905	2.9264	2.1812	3.0681	2.5275	1.0838	1.7584		1.7574
H14	4.7321	4.9300	5.6291	4.8804	3.5146	3.7654	4.2831	2.1692	2.4814	2.5024	1.0865	1.7569	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.530	C1	C5	Cl7	107.597
C1	C5	C8	114.131	H2	C1	H3	108.522
H2	C1	H4	108.516	H2	C1	C5	110.947
H3	C1	H4	108.457	H3	C1	C5	111.225
H4	C1	C5	109.101	C5	C8	H9	106.380
C5	C8	H10	109.023	C5	C8	C11	114.705
H6	C5	Cl7	102.269	H6	C5	C8	111.387
Cl7	C5	C8	109.156	C8	C11	H12	111.106
C8	C11	H13	111.330	C8	C11	H14	110.216
H9	C8	H10	106.857	H9	C8	C11	109.255
H10	C8	C11	110.272	H12	C11	H13	108.125
H12	C11	H14	107.797	H13	C11	H14	108.139

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

using model chemistry: HF/CEP-121G

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	-0.428
2	H	0.165
3	H	0.179
4	H	0.151
5	C	-0.214
6	H	0.181
7	Cl	-0.141
8	C	-0.184
9	H	0.135
10	H	0.153
11	C	-0.455
12	H	0.136
13	H	0.171
14	H	0.151

	x	y	z	Total
	-0.508	-3.180	0.621	3.279
CHELPG
AIM
ESP

	x	y	z
x	7.877	0.280	-0.030
y	0.280	9.429	-0.450
z	-0.030	-0.450	6.637

<r²>	137.985
(<r²>)^1/2	11.747

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

using model chemistry: HF/CEP-121G

States and conformations

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