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	hartrees
Energy at 0K	-612.249952
Energy at 298.15K
HF Energy	-612.084569
Nuclear repulsion energy	196.460377

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'	3290	3290	1.64	60.77	0.73	0.84
2	A'	3281	3281	5.27	64.08	0.66	0.79
3	A'	3198	3198	2.89	146.65	0.12	0.21
4	A'	3194	3194	1.42	63.48	0.17	0.29
5	A'	3180	3180	2.80	27.31	0.66	0.79
6	A'	1701	1701	4.14	122.66	0.27	0.43
7	A'	1657	1657	28.43	8.09	0.30	0.46
8	A'	1522	1522	1.41	61.86	0.42	0.59
9	A'	1474	1474	4.57	5.31	0.39	0.56
10	A'	1379	1379	0.46	27.62	0.37	0.54
11	A'	1263	1263	38.99	13.60	0.38	0.55
12	A'	1095	1095	9.99	4.30	0.64	0.78
13	A'	908	908	12.25	1.14	0.31	0.48
14	A'	622	622	21.01	13.62	0.14	0.25
15	A'	537	537	4.35	4.67	0.75	0.86
16	A'	401	401	0.95	3.66	0.75	0.86
17	A'	256	256	0.21	2.45	0.70	0.82
18	A"	1028	1028	24.98	1.15	0.75	0.86
19	A"	980	980	52.00	1.95	0.75	0.86
20	A"	943	943	58.87	2.42	0.75	0.86
21	A"	774	774	0.78	21.42	0.75	0.86
22	A"	679	679	0.57	3.43	0.75	0.86
23	A"	417	417	8.74	6.14	0.75	0.86
24	A"	142	142	0.36	3.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.332	1.888
C2	0.000	0.592
C3	1.381	0.097
C4	1.760	-1.186
Cl5	-1.289	-0.626
H6	0.443	2.645
H7	-1.361	2.220
H8	2.128	0.886
H9	2.808	-1.457
H10	1.040	-1.994

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3379	2.4785	3.7190	2.6902	1.0837	1.0807	2.6568	4.5887	4.1178
C2	1.3379		1.4668	2.5023	1.7736	2.0999	2.1219	2.1481	3.4767	2.7877
C3	2.4785	1.4668		1.3380	2.7657	2.7148	3.4676	1.0866	2.1104	2.1185
C4	3.7190	2.5023	1.3380		3.1003	4.0509	4.6201	2.1040	1.0824	1.0824
Cl5	2.6902	1.7736	2.7657	3.1003		3.7014	2.8475	3.7364	4.1807	2.7011
H6	1.0837	2.0999	2.7148	4.0509	3.7014		1.8534	2.4356	4.7349	4.6771
H7	1.0807	2.1219	3.4676	4.6201	2.8475	1.8534		3.7353	5.5593	4.8504
H8	2.6568	2.1481	1.0866	2.1040	3.7364	2.4356	3.7353		2.4396	3.0783
H9	4.5887	3.4767	2.1104	1.0824	4.1807	4.7349	5.5593	2.4396		1.8479
H10	4.1178	2.7877	2.1185	1.0824	2.7011	4.6771	4.8504	3.0783	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.121	C1	C2	Cl5	119.005
C2	C1	H6	119.896	C2	C1	H7	122.287
C2	C3	C4	126.231	C2	C3	H8	113.721
C3	C2	Cl5	116.874	C3	C4	H9	121.001
C3	C4	H10	121.796	C4	C3	H8	120.048
H6	C1	H7	117.817	H9	C4	H10	117.204

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

using model chemistry: B2PLYP/3-21G*

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	-0.354
2	C	-0.158
3	C	-0.184
4	C	-0.362
5	Cl	0.008
6	H	0.208
7	H	0.220
8	H	0.209
9	H	0.198
10	H	0.216

	x	y	z	Total
	1.359	1.027	0.000	1.703
CHELPG
AIM
ESP

	x	y	z
x	8.238	-1.178	-0.000
y	-1.178	10.748	-0.000
z	-0.000	-0.000	2.333

<r²>	154.448
(<r²>)^1/2	12.428

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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