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	hartrees
Energy at 0K	-616.837420
Energy at 298.15K	-616.844674
Nuclear repulsion energy	211.317778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3153	2.33
2	A'	3180	3066	0.45
3	A'	3119	3007	24.59
4	A'	3046	2937	23.77
5	A'	3035	2926	14.94
6	A'	1704	1643	51.97
7	A'	1515	1461	5.31
8	A'	1481	1428	8.44
9	A'	1434	1382	2.77
10	A'	1413	1362	3.45
11	A'	1376	1327	6.78
12	A'	1145	1104	66.97
13	A'	1076	1037	2.62
14	A'	1018	981	2.31
15	A'	865	835	12.28
16	A'	671	647	37.11
17	A'	426	411	2.19
18	A'	360	347	3.14
19	A'	253	244	0.32
20	A"	3118	3007	29.40
21	A"	3062	2953	5.43
22	A"	1504	1450	9.02
23	A"	1293	1246	0.79
24	A"	1113	1073	1.55
25	A"	903	870	51.67
26	A"	807	778	0.42
27	A"	700	675	0.10
28	A"	443	427	9.04
29	A"	259	249	0.10
30	A"	101	97	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.150	-1.080	0.000
H2	2.507	-2.114	0.000
H3	2.559	-0.586	0.887
H4	2.559	-0.586	-0.887
C5	0.618	-1.061	0.000
H6	0.236	-1.605	-0.874
H7	0.236	-1.605	0.874
C8	0.617	1.493	0.000
H9	1.701	1.541	0.000
C10	0.000	0.312	0.000
Cl11	-1.775	0.267	0.000
H12	0.069	2.428	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0943	1.0948	1.0948	1.5316	2.1680	2.1680	2.9953	2.6593	2.5614	4.1497	4.0787
H2	1.0943		1.7682	1.7682	2.1629	2.4863	2.4863	4.0729	3.7432	3.4894	4.9001	5.1554
H3	1.0948	1.7682		1.7739	2.1859	3.0876	2.5362	2.9797	2.4586	2.8531	4.5052	4.0082
H4	1.0948	1.7682	1.7739		2.1859	2.5362	3.0876	2.9797	2.4586	2.8531	4.5052	4.0082
C5	1.5316	2.1629	2.1859	2.1859		1.0979	1.0979	2.5545	2.8181	1.5061	2.7372	3.5321
H6	2.1680	2.4863	3.0876	2.5362	1.0979		1.7481	3.2415	3.5781	2.1200	2.8832	4.1297
H7	2.1680	2.4863	2.5362	3.0876	1.0979	1.7481		3.2415	3.5781	2.1200	2.8832	4.1297
C8	2.9953	4.0729	2.9797	2.9797	2.5545	3.2415	3.2415		1.0845	1.3327	2.6886	1.0834
H9	2.6593	3.7432	2.4586	2.4586	2.8181	3.5781	3.5781	1.0845		2.0981	3.7021	1.8570
C10	2.5614	3.4894	2.8531	2.8531	1.5061	2.1200	2.1200	1.3327	2.0981		1.7758	2.1169
Cl11	4.1497	4.9001	4.5052	4.5052	2.7372	2.8832	2.8832	2.6886	3.7021	1.7758		2.8415
H12	4.0787	5.1554	4.0082	4.0082	3.5321	4.1297	4.1297	1.0834	1.8570	2.1169	2.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.982	C1	C5	H7	109.982
C1	C5	C10	114.955	H2	C1	H3	107.751
H2	C1	H4	107.751	H2	C1	C5	109.792
H3	C1	H4	108.221	H3	C1	C5	111.586
H4	C1	C5	111.586	C5	C10	C8	128.168
C5	C10	Cl11	112.771	H6	C5	H7	105.523
H6	C5	C10	107.976	H7	C5	C10	107.976
C8	C10	Cl11	119.060	H9	C8	C10	120.101
H9	C8	H12	117.869	C10	C8	H12	122.029

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.628	-0.113
2	H	0.154	0.032
3	H	0.158	0.034
4	H	0.158	0.034
5	C	-0.167	0.155
6	H	0.169	0.004
7	H	0.169	0.004
8	C	-0.508	-0.437
9	H	0.143	0.176
10	C	0.115	0.072
11	Cl	0.082	-0.151
12	H	0.152	0.192

	x	y	z	Total
	1.928	-0.485	0.000	1.988
CHELPG
AIM
ESP	2.014	-0.456	0.000	2.064

	x	y	z
x	10.612	0.480	0.000
y	0.480	9.657	0.000
z	0.000	0.000	6.498

<r²>	183.138
(<r²>)^1/2	13.533

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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