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	hartrees
Energy at 0K	-615.241687
Energy at 298.15K
HF Energy	-615.241687
Nuclear repulsion energy	196.313776

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'	3192	3163	1.66	78.33	0.74	0.85
2	A'	3178	3149	4.63	81.00	0.63	0.78
3	A'	3092	3064	2.68	181.16	0.15	0.27
4	A'	3090	3062	1.39	96.73	0.15	0.26
5	A'	3076	3048	4.89	37.85	0.66	0.80
6	A'	1647	1632	4.02	238.73	0.27	0.42
7	A'	1595	1581	38.92	15.06	0.25	0.40
8	A'	1401	1388	1.10	46.07	0.44	0.61
9	A'	1357	1345	7.27	3.82	0.38	0.55
10	A'	1273	1262	0.02	28.54	0.33	0.49
11	A'	1196	1185	58.59	9.58	0.43	0.60
12	A'	999	990	7.52	4.84	0.54	0.70
13	A'	877	869	9.12	0.51	0.68	0.81
14	A'	615	609	29.04	14.55	0.14	0.25
15	A'	511	507	2.27	5.96	0.59	0.74
16	A'	381	378	0.96	4.63	0.74	0.85
17	A'	239	237	0.13	2.81	0.70	0.83
18	A"	970	961	19.67	0.91	0.75	0.86
19	A"	905	896	40.40	1.52	0.75	0.86
20	A"	848	840	46.09	1.83	0.75	0.86
21	A"	737	730	0.43	7.95	0.75	0.86
22	A"	641	635	0.02	0.67	0.75	0.86
23	A"	409	405	10.58	1.88	0.75	0.86
24	A"	153	152	0.44	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.330	1.889
C2	0.000	0.586
C3	1.371	0.090
C4	1.769	-1.193
Cl5	-1.292	-0.620
H6	0.462	2.641
H7	-1.365	2.228
H8	2.121	0.890
H9	2.830	-1.447
H10	1.052	-2.015

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3447	2.4765	3.7294	2.6869	1.0917	1.0889	2.6472	4.5958	4.1421
C2	1.3447		1.4581	2.5087	1.7668	2.1059	2.1355	2.1422	3.4846	2.8057
C3	2.4765	1.4581		1.3432	2.7558	2.7077	3.4726	1.0957	2.1193	2.1295
C4	3.7294	2.5087	1.3432		3.1140	4.0502	4.6397	2.1117	1.0909	1.0914
Cl5	2.6869	1.7668	2.7558	3.1140		3.7019	2.8486	3.7311	4.2038	2.7274
H6	1.0917	2.1059	2.7077	4.0502	3.7019		1.8731	2.4120	4.7242	4.6930
H7	1.0889	2.1355	3.4726	4.6397	2.8486	1.8731		3.7341	5.5774	4.8833
H8	2.6472	2.1422	1.0957	2.1117	3.7311	2.4120	3.7341		2.4420	3.0952
H9	4.5958	3.4846	2.1193	1.0909	4.2038	4.7242	5.5774	2.4420		1.8668
H10	4.1421	2.8057	2.1295	1.0914	2.7274	4.6930	4.8833	3.0952	1.8668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.104	C1	C2	Cl5	118.803
C2	C1	H6	119.251	C2	C1	H7	122.340
C2	C3	C4	127.114	C2	C3	H8	113.273
C3	C2	Cl5	117.093	C3	C4	H9	120.724
C3	C4	H10	121.666	C4	C3	H8	119.613
H6	C1	H7	118.409	H9	C4	H10	117.609

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

using model chemistry: PBEPBE/6-311G**

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	-0.126
2	C	-0.203
3	C	-0.053
4	C	-0.203
5	Cl	-0.065
6	H	0.128
7	H	0.141
8	H	0.114
9	H	0.124
10	H	0.141

	x	y	z	Total
	1.317	0.938	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	9.931	-1.502	0.000
y	-1.502	12.352	0.000
z	0.000	0.000	3.799

<r²>	154.869
(<r²>)^1/2	12.445

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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