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	hartrees
Energy at 0K	-616.825739
Energy at 298.15K	-616.832709
HF Energy	-616.825739
Nuclear repulsion energy	204.730491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3063	10.68
2	A'	3057	3015	20.70
3	A'	3047	3004	18.77
4	A'	3000	2958	23.78
5	A'	2965	2924	35.40
6	A'	1706	1682	0.70
7	A'	1464	1443	11.84
8	A'	1441	1421	1.56
9	A'	1386	1366	1.82
10	A'	1320	1302	1.40
11	A'	1299	1281	25.29
12	A'	1267	1249	13.72
13	A'	1100	1084	0.32
14	A'	1025	1010	12.40
15	A'	895	882	11.35
16	A'	680	670	19.50
17	A'	568	560	8.46
18	A'	329	324	1.48
19	A'	171	168	0.72
20	A"	3039	2996	7.39
21	A"	3011	2969	22.26
22	A"	1451	1430	5.76
23	A"	1168	1152	2.20
24	A"	1045	1030	0.32
25	A"	965	951	31.28
26	A"	923	910	0.63
27	A"	712	702	0.49
28	A"	233	230	4.19
29	A"	198	195	1.96
30	A"	107	105	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.303	0.000
C2	0.000	1.020	0.000
C3	1.222	0.489	0.000
C4	2.494	1.279	0.000
Cl5	-1.196	-1.507	0.000
H6	-1.903	0.561	0.884
H7	-1.903	0.561	-0.884
H8	-0.114	2.107	0.000
H9	1.318	-0.595	0.000
H10	2.306	2.357	0.000
H11	3.106	1.038	0.879
H12	3.106	1.038	-0.879

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4958	2.5417	3.9304	1.8134	1.0943	1.0943	2.1658	2.7794	4.1608	4.5646	4.5646
C2	1.4958		1.3323	2.5079	2.7954	2.1483	2.1483	1.0926	2.0841	2.6653	3.2278	3.2278
C3	2.5417	1.3323		1.4975	3.1357	3.2489	3.2489	2.0975	1.0886	2.1591	2.1498	2.1498
C4	3.9304	2.5079	1.4975		4.6239	4.5429	4.5429	2.7363	2.2129	1.0944	1.0976	1.0976
Cl5	1.8134	2.7954	3.1357	4.6239		2.3577	2.3577	3.7719	2.6740	5.2144	5.0747	5.0747
H6	1.0943	2.1483	3.2489	4.5429	2.3577		1.7687	2.5244	3.5346	4.6607	5.0317	5.3317
H7	1.0943	2.1483	3.2489	4.5429	2.3577	1.7687		2.5244	3.5346	4.6607	5.3317	5.0317
H8	2.1658	1.0926	2.0975	2.7363	3.7719	2.5244	2.5244		3.0572	2.4322	3.5043	3.5043
H9	2.7794	2.0841	1.0886	2.2129	2.6740	3.5346	3.5346	3.0572		3.1129	2.5760	2.5760
H10	4.1608	2.6653	2.1591	1.0944	5.2144	4.6607	4.6607	2.4322	3.1129		1.7758	1.7758
H11	4.5646	3.2278	2.1498	1.0976	5.0747	5.0317	5.3317	3.5043	2.5760	1.7758		1.7582
H12	4.5646	3.2278	2.1498	1.0976	5.0747	5.3317	5.0317	3.5043	2.5760	1.7758	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.779	C1	C2	H8	112.493
C2	C1	Cl5	114.870	C2	C1	H6	110.674
C2	C1	H7	110.674	C2	C3	C4	124.618
C2	C3	H9	118.988	C3	C2	H8	119.728
C3	C4	H10	111.725	C3	C4	H11	110.795
C3	C4	H12	110.795	C4	C3	H9	116.395
Cl5	C1	H6	106.168	Cl5	C1	H7	106.168
H6	C1	H7	107.929	H10	C4	H11	108.306
H10	C4	H12	108.306	H11	C4	H12	106.734

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

using model chemistry: B97D3/cc-pVTZ

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	-0.036
2	C	-0.162
3	C	-0.072
4	C	-0.238
5	Cl	-0.181
6	H	0.108
7	H	0.108
8	H	0.100
9	H	0.111
10	H	0.081
11	H	0.091
12	H	0.091

	x	y	z	Total
	0.330	1.923	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	11.531	0.739	0.000
y	0.739	9.774	0.000
z	0.000	0.000	6.267

<r²>	211.102
(<r²>)^1/2	14.529

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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