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	hartrees
Energy at 0K	-615.093776
Energy at 298.15K	-615.101400
Nuclear repulsion energy	213.490672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3085	2.93
2	A'	3311	3009	0.67
3	A'	3226	2931	38.48
4	A'	3167	2877	8.15
5	A'	3163	2874	32.29
6	A'	1836	1669	52.41
7	A'	1626	1478	2.75
8	A'	1601	1455	4.94
9	A'	1551	1409	3.90
10	A'	1537	1397	2.14
11	A'	1500	1363	10.04
12	A'	1249	1135	56.38
13	A'	1162	1056	2.41
14	A'	1081	982	0.50
15	A'	930	845	13.16
16	A'	728	661	35.06
17	A'	461	419	1.32
18	A'	385	350	3.08
19	A'	270	245	0.35
20	A"	3229	2934	43.09
21	A"	3188	2897	3.91
22	A"	1616	1469	7.18
23	A"	1402	1274	1.04
24	A"	1210	1099	0.88
25	A"	1049	953	49.09
26	A"	868	789	0.14
27	A"	769	699	0.14
28	A"	488	444	7.17
29	A"	283	257	0.05
30	A"	108	99	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.116	-1.117	0.000
H2	2.443	-2.149	0.000
H3	2.531	-0.638	0.878
H4	2.531	-0.638	-0.878
C5	0.593	-1.065	0.000
H6	0.206	-1.592	-0.866
H7	0.206	-1.592	0.866
C8	0.628	1.467	0.000
H9	1.699	1.502	0.000
C10	0.000	0.316	0.000
Cl11	-1.749	0.300	0.000
H12	0.098	2.398	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0829	1.0832	1.0832	1.5236	2.1504	2.1504	2.9814	2.6515	2.5550	4.1162	4.0527
H2	1.0829		1.7502	1.7502	2.1444	2.4634	2.4634	4.0460	3.7258	3.4705	4.8553	5.1162
H3	1.0832	1.7502		1.7565	2.1702	3.0594	2.5135	2.9701	2.4577	2.8435	4.4685	3.9880
H4	1.0832	1.7502	1.7565		2.1702	2.5135	3.0594	2.9701	2.4577	2.8435	4.4685	3.9880
C5	1.5236	2.1444	2.1702	2.1702		1.0851	1.0851	2.5322	2.7950	1.5028	2.7109	3.4985
H6	2.1504	2.4634	3.0594	2.5135	1.0851		1.7320	3.2068	3.5426	2.1049	2.8548	4.0843
H7	2.1504	2.4634	2.5135	3.0594	1.0851	1.7320		3.2068	3.5426	2.1049	2.8548	4.0843
C8	2.9814	4.0460	2.9701	2.9701	2.5322	3.2068	3.2068		1.0717	1.3112	2.6475	1.0713
H9	2.6515	3.7258	2.4577	2.4577	2.7950	3.5426	3.5426	1.0717		2.0719	3.6511	1.8344
C10	2.5550	3.4705	2.8435	2.8435	1.5028	2.1049	2.1049	1.3112	2.0719		1.7490	2.0848
Cl11	4.1162	4.8553	4.4685	4.4685	2.7109	2.8548	2.8548	2.6475	3.6511	1.7490		2.7953
H12	4.0527	5.1162	3.9880	3.9880	3.4985	4.0843	4.0843	1.0713	1.8344	2.0848	2.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.902	C1	C5	H7	109.902
C1	C5	C10	115.181	H2	C1	H3	107.797
H2	C1	H4	107.797	H2	C1	C5	109.556
H3	C1	H4	108.345	H3	C1	C5	111.599
H4	C1	C5	111.599	C5	C10	C8	128.156
C5	C10	Cl11	112.736	H6	C5	H7	105.900
H6	C5	C10	107.761	H7	C5	C10	107.761
C8	C10	Cl11	119.108	H9	C8	C10	120.474
H9	C8	H12	117.741	C10	C8	H12	121.785

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.508
2	H	0.122
3	H	0.147
4	H	0.147
5	C	0.041
6	H	0.139
7	H	0.139
8	C	-0.411
9	H	0.141
10	C	0.221
11	Cl	-0.324
12	H	0.145

	x	y	z	Total
	1.946	-0.436	0.000	1.994
CHELPG
AIM
ESP

	x	y	z
x	10.586	0.389	0.000
y	0.389	9.710	0.000
z	0.000	0.000	6.923

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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