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	hartrees
Energy at 0K	-617.720870
Energy at 298.15K	-617.730785
Nuclear repulsion energy	233.854476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3021	16.56
2	A	3167	3012	20.71
3	A	3155	3001	24.60
4	A	3151	2996	27.63
5	A	3120	2967	15.28
6	A	3101	2949	1.56
7	A	3075	2925	17.11
8	A	3074	2924	25.45
9	A	3056	2906	18.84
10	A	1534	1458	7.17
11	A	1525	1450	11.34
12	A	1523	1448	0.81
13	A	1513	1439	7.92
14	A	1499	1426	0.83
15	A	1441	1371	5.83
16	A	1437	1367	8.33
17	A	1416	1346	0.44
18	A	1343	1278	20.13
19	A	1336	1270	3.63
20	A	1284	1221	13.78
21	A	1198	1139	7.54
22	A	1151	1095	2.50
23	A	1112	1058	4.28
24	A	1064	1012	2.24
25	A	1019	969	11.43
26	A	985	937	7.31
27	A	870	827	9.77
28	A	806	767	12.40
29	A	630	599	24.83
30	A	465	442	1.34
31	A	393	374	2.31
32	A	329	313	1.32
33	A	257	244	0.19
34	A	235	224	0.07
35	A	219	208	1.17
36	A	117	111	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.319	1.466	-0.012
H2	-1.486	1.471	-1.093
H3	-2.273	1.271	0.485
H4	-0.964	2.456	0.293
C5	-0.271	0.414	0.354
H6	-0.134	0.413	1.440
Cl7	-0.903	-1.206	-0.069
C8	1.085	0.690	-0.313
H9	1.358	1.718	-0.048
H10	0.948	0.656	-1.400
C11	2.229	-0.244	0.110
H12	2.385	-0.199	1.194
H13	2.009	-1.279	-0.160
H14	3.167	0.040	-0.377

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0939	1.0941	1.0954	1.5289	2.1498	2.7044	2.5438	2.6885	2.7782	3.9399	4.2355	4.3166	4.7209
H2	1.0939		1.7751	1.7789	2.1649	3.0604	2.9250	2.7984	3.0399	2.5851	4.2650	4.7959	4.5445	4.9205
H3	1.0941	1.7751		1.7768	2.1818	2.4953	2.8843	3.5006	3.6973	3.7825	4.7649	4.9355	5.0260	5.6441
H4	1.0954	1.7789	1.7768		2.1573	2.4857	3.6804	2.7723	2.4597	3.1243	4.1855	4.3673	4.7957	4.8323
C5	1.5289	2.1649	2.1818	2.1573		1.0951	1.7893	1.5362	2.1251	2.1492	2.5965	2.8521	2.8865	3.5347
H6	2.1498	3.0604	2.4953	2.4857	1.0951		2.3432	2.1526	2.4782	3.0484	2.7893	2.6032	3.1651	3.7861
Cl7	2.7044	2.9250	2.8843	3.6804	1.7893	2.3432		2.7578	3.6963	2.9433	3.2808	3.6627	2.9145	4.2672
C8	2.5438	2.7984	3.5006	2.7723	1.5362	2.1526	2.7578		1.0966	1.0962	1.5359	2.1789	2.1805	2.1818
H9	2.6885	3.0399	3.6973	2.4597	2.1251	2.4782	3.6963	1.0966		1.7676	2.1531	2.5045	3.0699	2.4899
H10	2.7782	2.5851	3.7825	3.1243	2.1492	3.0484	2.9433	1.0962	1.7676		2.1751	3.0855	2.5314	2.5197
C11	3.9399	4.2650	4.7649	4.1855	2.5965	2.7893	3.2808	1.5359	2.1531	2.1751		1.0953	1.0922	1.0948
H12	4.2355	4.7959	4.9355	4.3673	2.8521	2.6032	3.6627	2.1789	2.5045	3.0855	1.0953		1.7723	1.7710
H13	4.3166	4.5445	5.0260	4.7957	2.8865	3.1651	2.9145	2.1805	3.0699	2.5314	1.0922	1.7723		1.7683
H14	4.7209	4.9205	5.6441	4.8323	3.5347	3.7861	4.2672	2.1818	2.4899	2.5197	1.0948	1.7710	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.908	C1	C5	Cl7	108.930
C1	C5	C8	112.185	H2	C1	H3	108.451
H2	C1	H4	108.698	H2	C1	C5	110.166
H3	C1	H4	108.490	H3	C1	C5	111.498
H4	C1	C5	109.475	C5	C8	H9	106.447
C5	C8	H10	108.305	C5	C8	C11	115.384
H6	C5	Cl7	106.146	H6	C5	C8	108.631
Cl7	C5	C8	111.827	C8	C11	H12	110.687
C8	C11	H13	111.008	C8	C11	H14	110.951
H9	C8	H10	107.430	H9	C8	C11	108.595
H10	C8	C11	110.340	H12	C11	H13	108.233
H12	C11	H14	107.927	H13	C11	H14	107.912

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.504
2	H	0.190
3	H	0.195
4	H	0.178
5	C	-0.250
6	H	0.211
7	Cl	-0.091
8	C	-0.305
9	H	0.173
10	H	0.183
11	C	-0.518
12	H	0.168
13	H	0.197
14	H	0.174

	x	y	z	Total
	0.833	2.081	0.372	2.272
CHELPG
AIM
ESP

	x	y	z
x	8.218	0.307	0.046
y	0.307	8.629	0.206
z	0.046	0.206	6.579

<r²>	180.898
(<r²>)^1/2	13.450

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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