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	hartrees
Energy at 0K	-615.311916
Energy at 298.15K
HF Energy	-615.311916
Nuclear repulsion energy	198.638503

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'	3271	3271	0.96	66.36	0.74	0.85
2	A'	3260	3260	2.56	66.60	0.62	0.77
3	A'	3173	3173	3.78	253.92	0.12	0.21
4	A'	3171	3171	0.01	4.81	0.63	0.77
5	A'	3161	3161	2.05	27.77	0.56	0.71
6	A'	1715	1715	4.72	345.32	0.22	0.35
7	A'	1659	1659	44.06	17.61	0.28	0.43
8	A'	1448	1448	1.44	56.09	0.38	0.55
9	A'	1403	1403	9.09	4.00	0.44	0.61
10	A'	1315	1315	0.16	38.21	0.26	0.41
11	A'	1250	1250	47.37	10.53	0.50	0.67
12	A'	1034	1034	4.80	4.40	0.51	0.67
13	A'	910	910	9.05	0.66	0.66	0.80
14	A'	656	656	20.91	14.18	0.05	0.09
15	A'	530	530	1.08	7.47	0.41	0.59
16	A'	391	391	1.67	2.99	0.75	0.86
17	A'	246	246	0.13	2.37	0.63	0.78
18	A"	1016	1016	14.58	0.90	0.75	0.86
19	A"	963	963	41.81	6.12	0.75	0.86
20	A"	915	915	42.98	6.57	0.75	0.86
21	A"	772	772	1.15	0.43	0.75	0.86
22	A"	676	676	0.03	0.09	0.75	0.86
23	A"	428	428	10.12	0.30	0.75	0.86
24	A"	158	158	0.39	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.298	1.874
C2	0.000	0.577
C3	1.361	0.066
C4	1.726	-1.212
Cl5	-1.282	-0.589
H6	0.503	2.603
H7	-1.318	2.229
H8	2.118	0.845
H9	2.772	-1.487
H10	0.995	-2.010

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3311	2.4535	3.6904	2.6525	1.0828	1.0804	2.6266	4.5523	4.0939
C2	1.3311		1.4533	2.4854	1.7331	2.0876	2.1141	2.1353	3.4560	2.7717
C3	2.4535	1.4533		1.3293	2.7230	2.6778	3.4433	1.0863	2.0988	2.1087
C4	3.6904	2.4854	1.3293		3.0717	4.0061	4.5944	2.0938	1.0821	1.0825
Cl5	2.6525	1.7331	2.7230	3.0717		3.6572	2.8187	3.6906	4.1527	2.6840
H6	1.0828	2.0876	2.6778	4.0061	3.6572		1.8590	2.3879	4.6774	4.6394
H7	1.0804	2.1141	3.4433	4.5944	2.8187	1.8590		3.7053	5.5266	4.8296
H8	2.6266	2.1353	1.0863	2.0938	3.6906	2.3879	3.7053		2.4216	3.0683
H9	4.5523	3.4560	2.0988	1.0821	4.1527	4.6774	5.5266	2.4216		1.8531
H10	4.0939	2.7717	2.1087	1.0825	2.6840	4.6394	4.8296	3.0683	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.504	C1	C2	Cl5	119.336
C2	C1	H6	119.367	C2	C1	H7	122.140
C2	C3	C4	126.497	C2	C3	H8	113.668
C3	C2	Cl5	117.160	C3	C4	H9	120.659
C3	C4	H10	121.586	C4	C3	H8	119.835
H6	C1	H7	118.492	H9	C4	H10	117.754

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.533
2	C	0.661
3	C	-0.004
4	C	-0.476
5	Cl	-0.248
6	H	0.117
7	H	0.127
8	H	0.095
9	H	0.122
10	H	0.139

	x	y	z	Total
	1.182	0.863	0.000	1.463
CHELPG
AIM
ESP

	x	y	z
x	10.502	-1.557	0.000
y	-1.557	13.052	0.000
z	0.000	0.000	6.424

<r²>	151.691
(<r²>)^1/2	12.316

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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