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	hartrees
Energy at 0K	-616.801148
Energy at 298.15K	-616.808089
HF Energy	-616.801148
Nuclear repulsion energy	204.221372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3058	12.57
2	A'	3056	3013	22.99
3	A'	3047	3003	20.05
4	A'	3000	2957	27.10
5	A'	2962	2920	37.61
6	A'	1707	1682	0.88
7	A'	1466	1445	12.68
8	A'	1441	1421	1.73
9	A'	1387	1367	2.30
10	A'	1316	1297	4.64
11	A'	1298	1279	33.15
12	A'	1272	1254	7.58
13	A'	1100	1084	0.33
14	A'	1026	1011	11.91
15	A'	895	882	12.13
16	A'	677	668	23.52
17	A'	566	558	10.19
18	A'	328	324	1.60
19	A'	169	166	0.73
20	A"	3042	2999	10.97
21	A"	3010	2967	27.23
22	A"	1453	1432	7.18
23	A"	1172	1155	4.11
24	A"	1042	1027	0.17
25	A"	962	948	38.87
26	A"	923	910	0.50
27	A"	708	697	0.59
28	A"	231	228	4.65
29	A"	197	194	2.21
30	A"	101	100	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.316	0.304	0.000
C2	0.000	1.022	0.000
C3	1.225	0.491	0.000
C4	2.499	1.284	0.000
Cl5	-1.199	-1.512	0.000
H6	-1.906	0.562	0.887
H7	-1.906	0.562	-0.887
H8	-0.115	2.111	0.000
H9	1.323	-0.596	0.000
H10	2.308	2.364	0.000
H11	3.111	1.043	0.881
H12	3.111	1.043	-0.881

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4989	2.5479	3.9385	1.8198	1.0964	1.0964	2.1689	2.7879	4.1678	4.5740	4.5740
C2	1.4989		1.3357	2.5127	2.8032	2.1527	2.1527	1.0946	2.0899	2.6692	3.2338	3.2338
C3	2.5479	1.3357		1.5005	3.1439	3.2557	3.2557	2.1031	1.0907	2.1632	2.1539	2.1539
C4	3.9385	2.5127	1.5005		4.6354	4.5516	4.5516	2.7422	2.2172	1.0965	1.0998	1.0998
Cl5	1.8198	2.8032	3.1439	4.6354		2.3635	2.3635	3.7810	2.6826	5.2260	5.0871	5.0871
H6	1.0964	2.1527	3.2557	4.5516	2.3635		1.7743	2.5289	3.5432	4.6684	5.0409	5.3421
H7	1.0964	2.1527	3.2557	4.5516	2.3635	1.7743		2.5289	3.5432	4.6684	5.3421	5.0409
H8	2.1689	1.0946	2.1031	2.7422	3.7810	2.5289	2.5289		3.0650	2.4364	3.5113	3.5113
H9	2.7879	2.0899	1.0907	2.2172	2.6826	3.5432	3.5432	3.0650		3.1189	2.5809	2.5809
H10	4.1678	2.6692	2.1632	1.0965	5.2260	4.6684	4.6684	2.4364	3.1189		1.7793	1.7793
H11	4.5740	3.2338	2.1539	1.0998	5.0871	5.0409	5.3421	3.5113	2.5809	1.7793		1.7626
H12	4.5740	3.2338	2.1539	1.0998	5.0871	5.3421	5.0409	3.5113	2.5809	1.7793	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.892	C1	C2	H8	112.370
C2	C1	Cl5	114.986	C2	C1	H6	110.622
C2	C1	H7	110.622	C2	C3	C4	124.588
C2	C3	H9	119.094	C3	C2	H8	119.738
C3	C4	H10	111.734	C3	C4	H11	110.801
C3	C4	H12	110.801	C4	C3	H9	116.318
Cl5	C1	H6	106.132	Cl5	C1	H7	106.132
H6	C1	H7	107.990	H10	C4	H11	108.281
H10	C4	H12	108.281	H11	C4	H12	106.764

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: B97D3/6-311G**

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	-0.249
2	C	-0.134
3	C	-0.120
4	C	-0.280
5	Cl	-0.135
6	H	0.173
7	H	0.173
8	H	0.099
9	H	0.123
10	H	0.106
11	H	0.121
12	H	0.121

	x	y	z	Total
	0.419	2.078	0.000	2.120
CHELPG
AIM
ESP

	x	y	z
x	10.823	0.642	0.000
y	0.642	9.365	0.000
z	0.000	0.000	5.401

<r²>	212.201
(<r²>)^1/2	14.567

All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)