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	hartrees
Energy at 0K	-171.375382
Energy at 298.15K	-171.385483
Nuclear repulsion energy	166.711763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3008	56.23
2	A	3319	2987	22.24
3	A	3311	2979	36.56
4	A	3293	2963	28.14
5	A	3281	2952	71.41
6	A	3262	2936	5.39
7	A	3211	2889	52.34
8	A	3204	2884	34.46
9	A	3195	2876	40.02
10	A	1656	1490	10.24
11	A	1647	1482	14.57
12	A	1646	1481	3.19
13	A	1638	1474	10.30
14	A	1630	1467	2.84
15	A	1576	1418	10.61
16	A	1572	1415	4.00
17	A	1540	1386	1.48
18	A	1464	1317	5.25
19	A	1441	1297	22.16
20	A	1381	1242	24.82
21	A	1302	1172	10.86
22	A	1238	1114	1.73
23	A	1206	1085	3.84
24	A	1121	1009	11.97
25	A	1120	1008	0.56
26	A	1067	961	9.95
27	A	917	825	8.46
28	A	878	790	17.42
29	A	584	526	51.38
30	A	487	439	4.20
31	A	401	361	7.81
32	A	341	307	2.94
33	A	261	235	0.41
34	A	245	221	0.23
35	A	225	202	1.66
36	A	115	103	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.818	-0.699	-0.004
H2	1.978	-0.697	-1.075
H3	2.655	-0.204	0.468
H4	1.790	-1.729	0.338
C5	0.502	-0.015	0.350
H6	0.368	0.058	1.416
Cl7	0.651	1.816	-0.171
C8	-0.723	-0.627	-0.328
H9	-0.706	-1.690	-0.097
H10	-0.616	-0.536	-1.402
C11	-2.066	-0.034	0.123
H12	-2.195	-0.131	1.196
H13	-2.135	1.015	-0.132
H14	-2.886	-0.554	-0.360

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0823	1.0811	1.0859	1.5238	2.1654	2.7767	2.5623	2.7130	2.8109	3.9418	4.2270	4.3106	4.7193
H2	1.0823		1.7551	1.7595	2.1609	3.0596	2.9815	2.8032	3.0238	2.6188	4.2686	4.7844	4.5540	4.9180
H3	1.0811	1.7551		1.7582	2.1643	2.4895	2.9158	3.4963	3.7183	3.7820	4.7365	4.9056	4.9796	5.6135
H4	1.0859	1.7595	1.7582		2.1431	2.5246	3.7573	2.8233	2.5337	3.1991	4.2168	4.3782	4.8120	4.8710
C5	1.5238	2.1609	2.1643	2.1431		1.0769	1.9092	1.5279	2.1129	2.1423	2.5782	2.8299	2.8727	3.5035
H6	2.1654	3.0596	2.4895	2.5246	1.0769		2.3845	2.1677	2.5491	3.0430	2.7577	2.5800	3.0950	3.7571
Cl7	2.7767	2.9815	2.9158	3.7573	1.9092	2.3845		2.8069	3.7596	2.9413	3.2997	3.7095	2.8996	4.2618
C8	2.5623	2.8032	3.4963	2.8233	1.5279	2.1677	2.8069		1.0877	1.0836	1.5350	2.1759	2.1747	2.1643
H9	2.7130	3.0238	3.7183	2.5337	2.1129	2.5491	3.7596	1.0877		1.7438	2.1536	2.5141	3.0595	2.4718
H10	2.8109	2.6188	3.7820	3.1991	2.1423	3.0430	2.9413	1.0836	1.7438		2.1630	3.0675	2.5160	2.4983
C11	3.9418	4.2686	4.7365	4.2168	2.5782	2.7577	3.2997	1.5350	2.1536	2.1630		1.0857	1.0818	1.0843
H12	4.2270	4.7844	4.9056	4.3782	2.8299	2.5800	3.7095	2.1759	2.5141	3.0675	1.0857		1.7550	1.7537
H13	4.3106	4.5540	4.9796	4.8120	2.8727	3.0950	2.8996	2.1747	3.0595	2.5160	1.0818	1.7550		1.7544
H14	4.7193	4.9180	5.6135	4.8710	3.5035	3.7571	4.2618	2.1643	2.4718	2.4983	1.0843	1.7537	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.586	C1	C5	Cl7	107.428
C1	C5	C8	114.202	H2	C1	H3	108.436
H2	C1	H4	108.485	H2	C1	C5	110.889
H3	C1	H4	108.462	H3	C1	C5	111.234
H4	C1	C5	109.261	C5	C8	H9	106.546
C5	C8	H10	109.049	C5	C8	C11	114.648
H6	C5	Cl7	102.371	H6	C5	C8	111.470
Cl7	C5	C8	108.995	C8	C11	H12	111.095
C8	C11	H13	111.233	C8	C11	H14	110.249
H9	C8	H10	106.856	H9	C8	C11	109.211
H10	C8	C11	110.193	H12	C11	H13	108.133
H12	C11	H14	107.834	H13	C11	H14	108.175

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

using model chemistry: HF/LANL2DZ

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	-0.515
2	H	0.192
3	H	0.207
4	H	0.168
5	C	-0.181
6	H	0.221
7	Cl	-0.193
8	C	-0.232
9	H	0.157
10	H	0.183
11	C	-0.548
12	H	0.161
13	H	0.202
14	H	0.178

	x	y	z	Total
	-0.334	-3.201	0.650	3.284
CHELPG
AIM
ESP

	x	y	z
x	6.926	0.142	-0.036
y	0.142	8.510	-0.545
z	-0.036	-0.545	5.829

<r²>	156.359
(<r²>)^1/2	12.504

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

using model chemistry: HF/LANL2DZ

States and conformations

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