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	hartrees
Energy at 0K	-616.203463
Energy at 298.15K	-616.213658
HF Energy	-616.203463
Nuclear repulsion energy	233.698773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2970	45.79
2	A	3296	2961	47.04
3	A	3290	2956	16.45
4	A	3275	2943	8.45
5	A	3266	2935	47.51
6	A	3242	2913	6.17
7	A	3214	2887	33.03
8	A	3208	2883	32.36
9	A	3197	2872	21.75
10	A	1651	1484	4.62
11	A	1643	1476	7.48
12	A	1641	1474	0.71
13	A	1634	1468	4.56
14	A	1625	1460	0.63
15	A	1571	1412	1.55
16	A	1569	1410	4.28
17	A	1541	1385	0.07
18	A	1458	1310	15.23
19	A	1450	1302	18.50
20	A	1391	1250	19.05
21	A	1289	1158	6.97
22	A	1222	1098	1.89
23	A	1203	1081	5.33
24	A	1109	996	3.11
25	A	1099	988	5.35
26	A	1050	944	6.33
27	A	917	824	12.46
28	A	865	778	11.84
29	A	659	592	41.84
30	A	491	441	1.81
31	A	418	375	3.11
32	A	353	317	1.35
33	A	273	245	0.21
34	A	250	225	0.10
35	A	233	209	1.02
36	A	119	107	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.311	1.474	-0.006
H2	-1.484	1.493	-1.076
H3	-2.252	1.268	0.489
H4	-0.969	2.457	0.305
C5	-0.261	0.435	0.356
H6	-0.127	0.401	1.428
Cl7	-0.899	-1.213	-0.070
C8	1.079	0.680	-0.330
H9	1.353	1.712	-0.118
H10	0.943	0.608	-1.405
C11	2.210	-0.241	0.122
H12	2.368	-0.169	1.194
H13	2.000	-1.276	-0.117
H14	3.138	0.035	-0.368

	C1	H2	H3	H4	C5	H6	Cl7	C8	H9	H10	C11	H12	H13	H14
C1		1.0840	1.0827	1.0862	1.5209	2.1471	2.7192	2.5398	2.6773	2.7908	3.9188	4.2044	4.3059	4.6903
H2	1.0840		1.7578	1.7608	2.1597	3.0499	2.9455	2.7902	3.0022	2.6037	4.2525	4.7697	4.5521	4.8977
H3	1.0827	1.7578		1.7590	2.1619	2.4791	2.8803	3.4804	3.6825	3.7721	4.7242	4.8890	4.9916	5.5951
H4	1.0862	1.7608	1.7590		2.1427	2.4898	3.6896	2.7850	2.4752	3.1618	4.1736	4.3385	4.7885	4.8154
C5	1.5209	2.1597	2.1619	2.1427		1.0806	1.8178	1.5257	2.1116	2.1404	2.5725	2.8247	2.8750	3.4983
H6	2.1471	3.0499	2.4791	2.4898	1.0806		2.3324	2.1510	2.5102	3.0356	2.7533	2.5702	3.1186	3.7447
Cl7	2.7192	2.9455	2.8803	3.6896	1.8178	2.3324		2.7502	3.6912	2.9139	3.2625	3.6547	2.8996	4.2355
C8	2.5398	2.7902	3.4804	2.7850	1.5257	2.1510	2.7502		1.0881	1.0856	1.5270	2.1694	2.1726	2.1579
H9	2.6773	3.0022	3.6825	2.4752	2.1116	2.5102	3.6912	1.0881		1.7443	2.1459	2.5076	3.0570	2.4618
H10	2.7908	2.6037	3.7721	3.1618	2.1404	3.0356	2.9139	1.0856	1.7443		2.1583	3.0645	2.5151	2.4946
C11	3.9188	4.2525	4.7242	4.1736	2.5725	2.7533	3.2625	1.5270	2.1459	2.1583		1.0863	1.0829	1.0851
H12	4.2044	4.7697	4.8890	4.3385	2.8247	2.5702	3.6547	2.1694	2.5076	3.0645	1.0863		1.7555	1.7535
H13	4.3059	4.5521	4.9916	4.7885	2.8750	3.1186	2.8996	2.1726	3.0570	2.5151	1.0829	1.7555		1.7539
H14	4.6903	4.8977	5.5951	4.8154	3.4983	3.7447	4.2355	2.1579	2.4618	2.4946	1.0851	1.7535	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.090	C1	C5	Cl7	108.739
C1	C5	C8	112.947	H2	C1	H3	108.448
H2	C1	H4	108.466	H2	C1	C5	110.896
H3	C1	H4	108.396	H3	C1	C5	111.146
H4	C1	C5	109.412	C5	C8	H9	106.572
C5	C8	H10	108.934	C5	C8	C11	114.852
H6	C5	Cl7	104.262	H6	C5	C8	110.063
Cl7	C5	C8	110.377	C8	C11	H12	111.106
C8	C11	H13	111.568	C8	C11	H14	110.257
H9	C8	H10	106.729	H9	C8	C11	109.132
H10	C8	C11	110.260	H12	C11	H13	108.052
H12	C11	H14	107.719	H13	C11	H14	107.996

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

using model chemistry: HF/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	-0.473
2	H	0.183
3	H	0.190
4	H	0.170
5	C	-0.230
6	H	0.213
7	Cl	-0.128
8	C	-0.304
9	H	0.168
10	H	0.181
11	C	-0.486
12	H	0.158
13	H	0.190
14	H	0.167

	x	y	z	Total
	0.959	2.256	0.413	2.486
CHELPG	0.955	2.314	0.456	2.545
AIM
ESP	0.970	2.315	0.463	2.552

	x	y	z
x	7.736	0.416	0.070
y	0.416	8.331	0.249
z	0.070	0.249	6.372

<r²>	182.270
(<r²>)^1/2	13.501

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

using model chemistry: HF/6-31G*

States and conformations

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