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	hartrees
Energy at 0K	-615.350113
Energy at 298.15K
HF Energy	-615.350113
Nuclear repulsion energy	198.598602

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'	3277	3277	1.01	66.43	0.74	0.85
2	A'	3265	3265	2.75	66.76	0.62	0.77
3	A'	3177	3177	4.06	259.36	0.13	0.23
4	A'	3175	3175	0.18	6.46	0.44	0.61
5	A'	3165	3165	2.40	26.85	0.57	0.72
6	A'	1715	1715	4.46	311.95	0.24	0.39
7	A'	1660	1660	43.50	17.28	0.26	0.41
8	A'	1450	1450	1.48	52.56	0.39	0.56
9	A'	1405	1405	8.64	3.97	0.39	0.56
10	A'	1317	1317	0.22	35.21	0.29	0.45
11	A'	1250	1250	47.78	11.60	0.49	0.66
12	A'	1038	1038	5.29	5.00	0.49	0.66
13	A'	911	911	9.34	0.53	0.74	0.85
14	A'	653	653	22.10	12.65	0.09	0.16
15	A'	530	530	1.19	6.99	0.48	0.65
16	A'	391	391	1.73	3.68	0.75	0.86
17	A'	247	247	0.12	2.46	0.68	0.81
18	A"	1017	1017	14.91	1.58	0.75	0.86
19	A"	963	963	41.51	4.15	0.75	0.86
20	A"	915	915	44.74	3.80	0.75	0.86
21	A"	772	772	0.92	3.40	0.75	0.86
22	A"	678	678	0.00	0.32	0.75	0.86
23	A"	429	429	9.41	0.63	0.75	0.86
24	A"	160	160	0.38	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.301	1.875
C2	0.000	0.578
C3	1.361	0.069
C4	1.727	-1.209
Cl5	-1.281	-0.592
H6	0.498	2.605
H7	-1.322	2.227
H8	2.118	0.848
H9	2.773	-1.483
H10	0.995	-2.006

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3312	2.4538	3.6905	2.6549	1.0825	1.0800	2.6279	4.5525	4.0916
C2	1.3312		1.4528	2.4848	1.7354	2.0871	2.1132	2.1350	3.4552	2.7691
C3	2.4538	1.4528		1.3293	2.7235	2.6782	3.4427	1.0860	2.0987	2.1073
C4	3.6905	2.4848	1.3293		3.0704	4.0065	4.5931	2.0933	1.0817	1.0823
Cl5	2.6549	1.7354	2.7235	3.0704		3.6592	2.8196	3.6917	4.1509	2.6794
H6	1.0825	2.0871	2.6782	4.0065	3.6592		1.8592	2.3896	4.6782	4.6376
H7	1.0800	2.1132	3.4427	4.5931	2.8196	1.8592		3.7060	5.5256	4.8255
H8	2.6279	2.1350	1.0860	2.0933	3.6917	2.3896	3.7060		2.4212	3.0668
H9	4.5525	3.4552	2.0987	1.0817	4.1509	4.6782	5.5256	2.4212		1.8534
H10	4.0916	2.7691	2.1073	1.0823	2.6794	4.6376	4.8255	3.0668	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.570	C1	C2	Cl5	119.351
C2	C1	H6	119.339	C2	C1	H7	122.087
C2	C3	C4	126.485	C2	C3	H8	113.701
C3	C2	Cl5	117.079	C3	C4	H9	120.678
C3	C4	H10	121.478	C4	C3	H8	119.814
H6	C1	H7	118.574	H9	C4	H10	117.844

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

using model chemistry: HSEh1PBE/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	-0.195
2	C	0.111
3	C	-0.124
4	C	-0.160
5	Cl	-0.104
6	H	0.089
7	H	0.106
8	H	0.092
9	H	0.101
10	H	0.084

	x	y	z	Total
	1.147	0.832	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	9.924	-1.589	0.000
y	-1.589	12.705	0.000
z	0.000	0.000	5.501

<r²>	151.626
(<r²>)^1/2	12.314

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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