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	hartrees
Energy at 0K	-616.772794
Energy at 298.15K	-616.779911
Nuclear repulsion energy	209.760927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3156	5.26
2	A'	3081	3074	1.68
3	A'	3026	3018	31.73
4	A'	2966	2959	25.76
5	A'	2948	2941	16.41
6	A'	1645	1641	46.06
7	A'	1493	1489	5.11
8	A'	1455	1452	9.06
9	A'	1403	1399	2.08
10	A'	1382	1378	5.11
11	A'	1339	1336	3.55
12	A'	1109	1106	67.89
13	A'	1049	1046	2.54
14	A'	984	981	0.95
15	A'	833	831	14.03
16	A'	636	634	41.24
17	A'	412	411	3.13
18	A'	348	347	3.75
19	A'	245	244	0.27
20	A"	3026	3019	39.78
21	A"	2965	2958	9.31
22	A"	1483	1479	8.86
23	A"	1273	1270	0.37
24	A"	1092	1090	0.93
25	A"	850	848	48.21
26	A"	792	790	0.56
27	A"	678	676	0.04
28	A"	427	426	8.58
29	A"	259	258	0.08
30	A"	99	99	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.195	-1.033	0.000
H2	2.578	-2.063	0.000
H3	2.597	-0.528	0.890
H4	2.597	-0.528	-0.890
C5	0.654	-1.048	0.000
H6	0.284	-1.606	-0.877
H7	0.284	-1.606	0.877
C8	0.579	1.519	0.000
H9	1.666	1.606	0.000
C10	0.000	0.316	0.000
Cl11	-1.798	0.221	0.000
H12	0.002	2.442	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0991	1.0994	1.0994	1.5411	2.1792	2.1792	3.0203	2.6915	2.5759	4.1850	4.1090
H2	1.0991		1.7743	1.7743	2.1759	2.4983	2.4983	4.1021	3.7808	3.5079	4.9364	5.1897
H3	1.0994	1.7743		1.7800	2.1997	3.1039	2.5523	3.0090	2.4927	2.8719	4.5465	4.0432
H4	1.0994	1.7743	1.7800		2.1997	2.5523	3.1039	3.0090	2.4927	2.8719	4.5465	4.0432
C5	1.5411	2.1759	2.1997	2.1997		1.1032	1.1032	2.5680	2.8405	1.5122	2.7605	3.5504
H6	2.1792	2.4983	3.1039	2.5523	1.1032		1.7530	3.2594	3.6054	2.1315	2.9052	4.1519
H7	2.1792	2.4983	2.5523	3.1039	1.1032	1.7530		3.2594	3.6054	2.1315	2.9052	4.1519
C8	3.0203	4.1021	3.0090	3.0090	2.5680	3.2594	3.2594		1.0903	1.3354	2.7090	1.0887
H9	2.6915	3.7808	2.4927	2.4927	2.8405	3.6054	3.6054	1.0903		2.1072	3.7311	1.8621
C10	2.5759	3.5079	2.8719	2.8719	1.5122	2.1315	2.1315	1.3354	2.1072		1.8008	2.1264
Cl11	4.1850	4.9364	4.5465	4.5465	2.7605	2.9052	2.9052	2.7090	3.7311	1.8008		2.8596
H12	4.1090	5.1897	4.0432	4.0432	3.5504	4.1519	4.1519	1.0887	1.8621	2.1264	2.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.892	C1	C5	H7	109.892
C1	C5	C10	115.053	H2	C1	H3	107.616
H2	C1	H4	107.616	H2	C1	C5	109.867
H3	C1	H4	108.094	H3	C1	C5	111.735
H4	C1	C5	111.735	C5	C10	C8	128.691
C5	C10	Cl11	112.576	H6	C5	H7	105.220
H6	C5	C10	108.153	H7	C5	C10	108.153
C8	C10	Cl11	118.733	H9	C8	C10	120.281
H9	C8	H12	117.429	C10	C8	H12	122.289

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

using model chemistry: BLYP/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
1	C	-0.617
2	H	0.209
3	H	0.208
4	H	0.208
5	C	-0.360
6	H	0.223
7	H	0.223
8	C	-0.364
9	H	0.207
10	C	-0.066
11	Cl	-0.086
12	H	0.217

	x	y	z	Total
	1.987	-0.394	0.000	2.026
CHELPG
AIM
ESP

<r²>	185.806
(<r²>)^1/2	13.631

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

using model chemistry: BLYP/6-311G*

States and conformations

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