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	hartrees
Energy at 0K	-615.390832
Energy at 298.15K
HF Energy	-615.115700
Nuclear repulsion energy	197.936363

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'	3282	3282	1.23	63.30	0.74	0.85
2	A'	3273	3273	3.24	65.27	0.65	0.79
3	A'	3185	3185	4.49	240.03	0.13	0.22
4	A'	3182	3182	0.64	30.40	0.20	0.33
5	A'	3173	3173	2.42	25.70	0.61	0.76
6	A'	1695	1695	4.42	246.68	0.24	0.39
7	A'	1641	1641	40.01	14.77	0.26	0.41
8	A'	1467	1467	1.06	57.29	0.38	0.55
9	A'	1417	1417	5.03	5.12	0.38	0.55
10	A'	1327	1327	0.16	36.33	0.28	0.44
11	A'	1249	1249	44.80	12.53	0.47	0.64
12	A'	1047	1047	4.56	5.11	0.49	0.66
13	A'	911	911	9.98	0.67	0.74	0.85
14	A'	641	641	21.49	12.64	0.09	0.17
15	A'	529	529	1.66	6.42	0.53	0.69
16	A'	390	390	1.71	3.55	0.75	0.86
17	A'	247	247	0.11	2.45	0.68	0.81
18	A"	1016	1016	19.05	1.03	0.75	0.86
19	A"	954	954	36.61	4.08	0.75	0.86
20	A"	907	907	42.77	3.52	0.75	0.86
21	A"	765	765	1.07	3.71	0.75	0.86
22	A"	676	676	0.02	0.46	0.75	0.86
23	A"	424	424	8.74	0.62	0.75	0.86
24	A"	155	155	0.34	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.305	1.880
C2	0.000	0.580
C3	1.366	0.074
C4	1.737	-1.207
Cl5	-1.287	-0.599
H6	0.491	2.610
H7	-1.324	2.229
H8	2.120	0.852
H9	2.783	-1.475
H10	1.012	-2.006

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3352	2.4604	3.7013	2.6665	1.0800	1.0776	2.6338	4.5592	4.1033
C2	1.3352		1.4569	2.4923	1.7452	2.0886	2.1145	2.1375	3.4591	2.7773
C3	2.4604	1.4569		1.3338	2.7369	2.6828	3.4469	1.0833	2.0988	2.1103
C4	3.7013	2.4923	1.3338		3.0843	4.0154	4.6018	2.0944	1.0792	1.0793
Cl5	2.6665	1.7452	2.7369	3.0843		3.6687	2.8278	3.7029	4.1624	2.6950
H6	1.0800	2.0886	2.6828	4.0154	3.6687		1.8552	2.3968	4.6837	4.6457
H7	1.0776	2.1145	3.4469	4.6018	2.8278	1.8552		3.7095	5.5301	4.8365
H8	2.6338	2.1375	1.0833	2.0944	3.7029	2.3968	3.7095		2.4192	3.0656
H9	4.5592	3.4591	2.0988	1.0792	4.1624	4.6837	5.5301	2.4192		1.8488
H10	4.1033	2.7773	2.1103	1.0793	2.6950	4.6457	4.8365	3.0656	1.8488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.518	C1	C2	Cl5	119.313
C2	C1	H6	119.337	C2	C1	H7	122.059
C2	C3	C4	126.471	C2	C3	H8	113.780
C3	C2	Cl5	117.170	C3	C4	H9	120.510
C3	C4	H10	121.627	C4	C3	H8	119.748
H6	C1	H7	118.604	H9	C4	H10	117.863

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.203
2	C	0.111
3	C	-0.119
4	C	-0.168
5	Cl	-0.103
6	H	0.090
7	H	0.108
8	H	0.091
9	H	0.100
10	H	0.093

	x	y	z	Total
	1.149	0.835	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	9.835	-1.511	0.001
y	-1.511	12.537	0.001
z	0.001	0.001	5.480

<r²>	152.797
(<r²>)^1/2	12.361

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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