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	hartrees
Energy at 0K	-170.309687
Energy at 298.15K
HF Energy	-170.309687
Nuclear repulsion energy	135.527271

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'	3293	3166	4.34	62.66	0.72	0.84
2	A'	3286	3158	10.09	63.86	0.64	0.78
3	A'	3183	3059	6.93	171.60	0.13	0.24
4	A'	3177	3054	2.68	75.21	0.17	0.29
5	A'	3164	3041	4.39	19.53	0.75	0.86
6	A'	1705	1639	7.03	359.28	0.26	0.41
7	A'	1645	1581	47.16	6.25	0.37	0.54
8	A'	1478	1421	1.27	70.80	0.36	0.53
9	A'	1434	1379	9.22	2.35	0.44	0.61
10	A'	1334	1282	0.72	34.91	0.40	0.57
11	A'	1241	1193	55.63	14.74	0.43	0.60
12	A'	1054	1013	17.68	4.51	0.69	0.82
13	A'	909	874	8.66	0.75	0.32	0.49
14	A'	591	569	24.67	19.40	0.16	0.28
15	A'	510	490	6.97	8.48	0.75	0.86
16	A'	381	366	1.23	6.27	0.75	0.86
17	A'	240	231	0.27	4.33	0.70	0.82
18	A"	1022	982	3.13	8.57	0.75	0.86
19	A"	1006	967	126.77	3.61	0.75	0.86
20	A"	975	937	63.24	10.81	0.75	0.86
21	A"	764	734	1.02	6.30	0.75	0.86
22	A"	665	639	0.40	0.90	0.75	0.86
23	A"	418	401	11.60	2.02	0.75	0.86
24	A"	157	151	0.48	2.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.402	1.900
C2	0.000	0.613
C3	1.393	0.155
C4	1.829	-1.125
Cl5	-1.292	-0.694
H6	0.339	2.697
H7	-1.448	2.187
H8	2.117	0.971
H9	2.892	-1.349
H10	1.141	-1.965

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3487	2.5038	3.7591	2.7426	1.0880	1.0840	2.6852	4.6278	4.1617
C2	1.3487		1.4661	2.5231	1.8378	2.1109	2.1384	2.1469	3.4953	2.8189
C3	2.5038	1.4661		1.3519	2.8154	2.7515	3.4925	1.0913	2.1241	2.1344
C4	3.7591	2.5231	1.3519		3.1507	4.1015	4.6589	2.1154	1.0865	1.0863
Cl5	2.7426	1.8378	2.8154	3.1507		3.7625	2.8850	3.7936	4.2351	2.7443
H6	1.0880	2.1109	2.7515	4.1015	3.7625		1.8583	2.4774	4.7843	4.7297
H7	1.0840	2.1384	3.4925	4.6589	2.8850	1.8583		3.7663	5.5984	4.8923
H8	2.6852	2.1469	1.0913	2.1154	3.7936	2.4774	3.7663		2.4467	3.0939
H9	4.6278	3.4953	2.1241	1.0865	4.2351	4.7843	5.5984	2.4467		1.8566
H10	4.1617	2.8189	2.1344	1.0863	2.7443	4.7297	4.8923	3.0939	1.8566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.575	C1	C2	Cl5	117.980
C2	C1	H6	119.680	C2	C1	H7	122.675
C2	C3	C4	127.064	C2	C3	H8	113.364
C3	C2	Cl5	116.445	C3	C4	H9	120.794
C3	C4	H10	121.808	C4	C3	H8	119.572
H6	C1	H7	117.645	H9	C4	H10	117.398

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

using model chemistry: B3LYP/LANL2DZ

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	-0.552
2	C	0.137
3	C	-0.077
4	C	-0.522
5	Cl	-0.107
6	H	0.221
7	H	0.240
8	H	0.214
9	H	0.212
10	H	0.234

	x	y	z	Total
	1.621	1.303	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	8.588	-1.681	0.000
y	-1.681	11.563	0.000
z	0.000	0.000	2.871

<r²>	136.378
(<r²>)^1/2	11.678

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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