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	hartrees
Energy at 0K	-608.640483
Energy at 298.15K
HF Energy	-608.640483
Nuclear repulsion energy	194.440256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3600	3600	7.15	37.57	0.75	0.86
2	A'	3599	3599	1.98	48.32	0.70	0.83
3	A'	3492	3492	2.36	51.36	0.25	0.40
4	A'	3442	3442	4.68	71.14	0.12	0.21
5	A'	3439	3439	106.78	3.84	0.73	0.84
6	A'	1873	1873	4.70	128.34	0.25	0.40
7	A'	1815	1815	5.79	5.88	0.36	0.53
8	A'	1569	1569	0.79	62.47	0.45	0.62
9	A'	1525	1525	4.38	3.84	0.58	0.74
10	A'	1411	1411	2.56	21.05	0.55	0.71
11	A'	1343	1343	41.36	14.65	0.35	0.52
12	A'	1107	1107	9.27	3.82	0.73	0.84
13	A'	962	962	4.66	1.73	0.22	0.37
14	A'	687	687	14.34	9.62	0.16	0.28
15	A'	539	539	0.73	4.67	0.63	0.77
16	A'	386	386	1.92	2.62	0.75	0.86
17	A'	244	244	0.59	1.91	0.70	0.82
18	A"	1104	1104	8.82	0.37	0.75	0.86
19	A"	1025	1025	19.06	0.76	0.75	0.86
20	A"	979	979	29.31	0.80	0.75	0.86
21	A"	813	813	0.24	12.31	0.75	0.86
22	A"	709	709	2.68	2.83	0.75	0.86
23	A"	413	413	0.87	3.12	0.75	0.86
24	A"	120	120	0.24	2.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.345	1.902
C2	0.000	0.607
C3	1.409	0.104
C4	1.775	-1.181
Cl5	-1.300	-0.644
H6	0.432	2.674
H7	-1.388	2.232
H8	2.161	0.903
H9	2.830	-1.470
H10	1.034	-1.988

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3402	2.5119	3.7413	2.7198	1.0950	1.0939	2.6982	4.6320	4.1273
C2	1.3402		1.4958	2.5191	1.8045	2.1117	2.1369	2.1815	3.5109	2.7935
C3	2.5119	1.4958		1.3356	2.8099	2.7499	3.5142	1.0979	2.1210	2.1247
C4	3.7413	2.5191	1.3356		3.1210	4.0822	4.6528	2.1192	1.0948	1.0951
Cl5	2.7198	1.8045	2.8099	3.1210		3.7432	2.8776	3.7914	4.2121	2.6933
H6	1.0950	2.1117	2.7499	4.0822	3.7432		1.8726	2.4758	4.7885	4.7008
H7	1.0939	2.1369	3.5142	4.6528	2.8776	1.8726		3.7900	5.6125	4.8655
H8	2.6982	2.1815	1.0979	2.1192	3.7914	2.4758	3.7900		2.4655	3.1026
H9	4.6320	3.5109	2.1210	1.0948	4.2121	4.7885	5.6125	2.4655		1.8692
H10	4.1273	2.7935	2.1247	1.0951	2.6933	4.7008	4.8655	3.1026	1.8692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.583	C1	C2	Cl5	118.999
C2	C1	H6	119.915	C2	C1	H7	122.453
C2	C3	C4	125.576	C2	C3	H8	113.619
C3	C2	Cl5	116.418	C3	C4	H9	121.231
C3	C4	H10	121.566	C4	C3	H8	120.805
H6	C1	H7	117.632	H9	C4	H10	117.203

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: wB97X-D/STO-3G

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	-0.153
2	C	0.033
3	C	-0.075
4	C	-0.148
5	Cl	-0.132
6	H	0.095
7	H	0.102
8	H	0.090
9	H	0.089
10	H	0.099

	x	y	z	Total
	1.615	1.226	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	5.073	-0.848	0.000
y	-0.848	7.239	0.000
z	0.000	0.000	0.791

<r²>	155.538
(<r²>)^1/2	12.471

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)