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	hartrees
Energy at 0K	-612.371165
Energy at 298.15K	-612.378446
HF Energy	-611.959390
Nuclear repulsion energy	207.791458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3144	0.97
2	A'	3203	3057	0.92
3	A'	3166	3022	17.83
4	A'	3094	2953	10.04
5	A'	3091	2951	7.90
6	A'	1706	1629	25.48
7	A'	1608	1535	4.30
8	A'	1578	1506	11.68
9	A'	1514	1445	1.87
10	A'	1490	1422	8.26
11	A'	1416	1352	3.23
12	A'	1189	1135	74.07
13	A'	1120	1069	1.90
14	A'	1013	966	0.34
15	A'	868	828	8.11
16	A'	645	616	28.44
17	A'	414	395	3.73
18	A'	349	334	3.21
19	A'	247	235	0.88
20	A"	3172	3028	22.25
21	A"	3129	2986	2.72
22	A"	1601	1528	7.26
23	A"	1360	1298	0.04
24	A"	1184	1130	0.82
25	A"	951	908	57.85
26	A"	852	813	1.37
27	A"	719	686	0.54
28	A"	432	412	6.48
29	A"	271	259	0.09
30	A"	92	88	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.310	-0.775	0.000
H2	2.813	-1.748	0.000
H3	2.625	-0.222	0.891
H4	2.625	-0.222	-0.891
C5	0.775	-0.985	0.000
H6	0.479	-1.566	-0.882
H7	0.479	-1.566	0.882
C8	0.442	1.568	0.000
H9	1.507	1.774	0.000
C10	0.000	0.311	0.000
Cl11	-1.851	0.025	0.000
H12	-0.231	2.416	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0948	1.0944	1.0944	1.5501	2.1814	2.1814	2.9963	2.6722	2.5527	4.2371	4.0792
H2	1.0948		1.7762	1.7762	2.1760	2.5015	2.5015	4.0757	3.7556	3.4855	4.9888	5.1575
H3	1.0944	1.7762		1.7813	2.1909	3.0912	2.5322	2.9602	2.4551	2.8230	4.5703	3.9891
H4	1.0944	1.7762	1.7813		2.1909	2.5322	3.0912	2.9602	2.4551	2.8230	4.5703	3.9891
C5	1.5501	2.1760	2.1909	2.1909		1.0970	1.0970	2.5747	2.8548	1.5099	2.8128	3.5467
H6	2.1814	2.5015	3.0912	2.5322	1.0970		1.7647	3.2563	3.6046	2.1288	2.9559	4.1401
H7	2.1814	2.5015	2.5322	3.0912	1.0970	1.7647		3.2563	3.6046	2.1288	2.9559	4.1401
C8	2.9963	4.0757	2.9602	2.9602	2.5747	3.2563	3.2563		1.0847	1.3327	2.7640	1.0829
H9	2.6722	3.7556	2.4551	2.4551	2.8548	3.6046	3.6046	1.0847		2.1007	3.7863	1.8534
C10	2.5527	3.4855	2.8230	2.8230	1.5099	2.1288	2.1288	1.3327	2.1007		1.8726	2.1176
Cl11	4.2371	4.9888	4.5703	4.5703	2.8128	2.9559	2.9559	2.7640	3.7863	1.8726		2.8878
H12	4.0792	5.1575	3.9891	3.9891	3.5467	4.1401	4.1401	1.0829	1.8534	2.1176	2.8878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.805	C1	C5	H7	109.805
C1	C5	C10	113.063	H2	C1	H3	108.453
H2	C1	H4	108.453	H2	C1	C5	109.516
H3	C1	H4	108.946	H3	C1	C5	110.707
H4	C1	C5	110.707	C5	C10	C8	129.748
C5	C10	Cl11	112.076	H6	C5	H7	107.085
H6	C5	C10	108.447	H7	C5	C10	108.447
C8	C10	Cl11	118.176	H9	C8	C10	120.334
H9	C8	H12	117.526	C10	C8	H12	122.140

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

using model chemistry: MP2/3-21G

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	-0.540	-0.254
2	H	0.197	0.075
3	H	0.193	0.077
4	H	0.193	0.077
5	C	-0.411	0.096
6	H	0.225	0.035
7	H	0.225	0.035
8	C	-0.357	-0.384
9	H	0.207	0.177
10	C	-0.152	0.057
11	Cl	0.002	-0.183
12	H	0.218	0.191

	x	y	z	Total
	2.484	0.022	0.000	2.484
CHELPG
AIM
ESP	2.553	0.046	0.000	2.553

	x	y	z
x	9.083	0.508	0.000
y	0.508	7.433	0.000
z	0.000	0.000	4.023

<r²>	188.957
(<r²>)^1/2	13.746

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

using model chemistry: MP2/3-21G

States and conformations

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