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	hartrees
Energy at 0K	-615.061816
Energy at 298.15K	-615.069423
Nuclear repulsion energy	212.896387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3090	6.11
2	A'	3331	3013	1.89
3	A'	3250	2940	48.14
4	A'	3196	2890	15.07
5	A'	3188	2883	35.31
6	A'	1854	1677	45.00
7	A'	1643	1486	3.17
8	A'	1617	1462	4.11
9	A'	1561	1412	2.36
10	A'	1549	1401	3.11
11	A'	1510	1366	11.83
12	A'	1253	1133	69.39
13	A'	1169	1058	2.02
14	A'	1085	982	0.63
15	A'	933	843	13.04
16	A'	724	655	41.56
17	A'	460	416	1.66
18	A'	385	348	3.06
19	A'	270	244	0.31
20	A"	3255	2944	62.68
21	A"	3218	2910	6.22
22	A"	1634	1478	7.39
23	A"	1414	1279	0.65
24	A"	1219	1102	0.86
25	A"	1041	942	54.13
26	A"	872	789	0.04
27	A"	770	696	0.05
28	A"	482	436	8.95
29	A"	289	262	0.10
30	A"	106	96	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	2.135	-1.089	0.000
H2	2.482	-2.116	0.000
H3	2.545	-0.604	0.879
H4	2.545	-0.604	-0.879
C5	0.610	-1.061	0.000
H6	0.230	-1.594	-0.866
H7	0.230	-1.594	0.866
C8	0.611	1.477	0.000
H9	1.683	1.531	0.000
C10	0.000	0.315	0.000
Cl11	-1.760	0.278	0.000
H12	0.069	2.403	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0840	1.0842	1.0842	1.5250	2.1526	2.1526	2.9845	2.6587	2.5552	4.1278	4.0573
H2	1.0840		1.7500	1.7500	2.1487	2.4685	2.4685	4.0511	3.7334	3.4742	4.8710	5.1228
H3	1.0842	1.7500		1.7572	2.1737	3.0634	2.5180	2.9738	2.4642	2.8449	4.4814	3.9931
H4	1.0842	1.7500	1.7572		2.1737	2.5180	3.0634	2.9738	2.4642	2.8449	4.4814	3.9931
C5	1.5250	2.1487	2.1737	2.1737		1.0859	1.0859	2.5380	2.8052	1.5051	2.7222	3.5057
H6	2.1526	2.4685	3.0634	2.5180	1.0859		1.7323	3.2138	3.5536	2.1091	2.8665	4.0930
H7	2.1526	2.4685	2.5180	3.0634	1.0859	1.7323		3.2138	3.5536	2.1091	2.8665	4.0930
C8	2.9845	4.0511	2.9738	2.9738	2.5380	3.2138	3.2138		1.0735	1.3129	2.6567	1.0728
H9	2.6587	3.7334	2.4642	2.4642	2.8052	3.5536	3.5536	1.0735		2.0764	3.6638	1.8348
C10	2.5552	3.4742	2.8449	2.8449	1.5051	2.1091	2.1091	1.3129	2.0764		1.7603	2.0889
Cl11	4.1278	4.8710	4.4814	4.4814	2.7222	2.8665	2.8665	2.6567	3.6638	1.7603		2.8030
H12	4.0573	5.1228	3.9931	3.9931	3.5057	4.0930	4.0930	1.0728	1.8348	2.0889	2.8030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.930	C1	C5	H7	109.930
C1	C5	C10	114.971	H2	C1	H3	107.623
H2	C1	H4	107.623	H2	C1	C5	109.732
H3	C1	H4	108.255	H3	C1	C5	111.718
H4	C1	C5	111.718	C5	C10	C8	128.354
C5	C10	Cl11	112.720	H6	C5	H7	105.815
H6	C5	C10	107.886	H7	C5	C10	107.886
C8	C10	Cl11	118.925	H9	C8	C10	120.608
H9	C8	H12	117.491	C10	C8	H12	121.902

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.644	-0.107	-0.155
2	H	0.223	0.028	0.041
3	H	0.218	0.021	0.042
4	H	0.218	0.021	0.042
5	C	-0.379	0.234	0.196
6	H	0.238	-0.023	-0.002
7	H	0.238	-0.023	-0.002
8	C	-0.420	-0.430	-0.462
9	H	0.241	0.181	0.195
10	C	-0.074	0.088	0.064
11	Cl	-0.118	-0.179	-0.167
12	H	0.258	0.191	0.211

	x	y	z	Total
	2.133	-0.368	0.000	2.164
CHELPG
AIM
ESP	2.190	-0.344	0.000	2.217

	x	y	z
x	9.565	0.579	0.000
y	0.579	8.519	0.000
z	0.000	0.000	5.066

<r²>	181.196
(<r²>)^1/2	13.461

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)