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	hartrees
Energy at 0K	-615.604558
Energy at 298.15K
HF Energy	-615.604558
Nuclear repulsion energy	197.135457

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'	3265	3151	1.53	65.87	0.73	0.84
2	A'	3254	3140	4.41	64.06	0.67	0.80
3	A'	3169	3058	3.43	192.76	0.12	0.21
4	A'	3168	3057	0.87	40.97	0.21	0.35
5	A'	3150	3040	4.72	32.27	0.63	0.77
6	A'	1708	1648	4.19	217.68	0.27	0.43
7	A'	1655	1597	29.89	10.74	0.29	0.45
8	A'	1457	1406	0.90	55.59	0.40	0.57
9	A'	1413	1363	6.61	3.72	0.41	0.58
10	A'	1325	1278	0.24	29.29	0.36	0.53
11	A'	1230	1187	47.19	10.44	0.42	0.59
12	A'	1038	1002	5.61	4.06	0.61	0.76
13	A'	904	872	10.03	0.37	0.62	0.77
14	A'	629	607	25.20	14.62	0.10	0.18
15	A'	523	505	2.27	5.66	0.60	0.75
16	A'	388	375	1.90	3.41	0.75	0.86
17	A'	243	235	0.11	2.51	0.67	0.80
18	A"	1021	985	13.20	0.67	0.75	0.86
19	A"	956	923	27.81	1.45	0.75	0.86
20	A"	911	879	40.14	1.39	0.75	0.86
21	A"	769	742	0.68	9.74	0.75	0.86
22	A"	674	650	0.08	1.48	0.75	0.86
23	A"	423	408	4.08	3.64	0.75	0.86
24	A"	154	149	0.18	2.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.325	1.880
C2	0.000	0.585
C3	1.369	0.084
C4	1.762	-1.190
Cl5	-1.290	-0.613
H6	0.460	2.628
H7	-1.351	2.220
H8	2.113	0.878
H9	2.816	-1.445
H10	1.054	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3344	2.4685	3.7119	2.6732	1.0844	1.0815	2.6358	4.5735	4.1258
C2	1.3344		1.4580	2.5015	1.7609	2.0940	2.1210	2.1334	3.4715	2.8003
C3	2.4685	1.4580		1.3332	2.7491	2.7018	3.4589	1.0882	2.1049	2.1168
C4	3.7119	2.5015	1.3332		3.1066	4.0342	4.6178	2.0974	1.0837	1.0834
Cl5	2.6732	1.7609	2.7491	3.1066		3.6836	2.8341	3.7157	4.1893	2.7280
H6	1.0844	2.0940	2.7018	4.0342	3.6836		1.8564	2.4077	4.7056	4.6752
H7	1.0815	2.1210	3.4589	4.6178	2.8341	1.8564		3.7154	5.5496	4.8653
H8	2.6358	2.1334	1.0882	2.0974	3.7157	2.4077	3.7154		2.4270	3.0754
H9	4.5735	3.4715	2.1049	1.0837	4.1893	4.7056	5.5496	2.4270		1.8502
H10	4.1258	2.8003	2.1168	1.0834	2.7280	4.6752	4.8653	3.0754	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.200	C1	C2	Cl5	118.805
C2	C1	H6	119.568	C2	C1	H7	122.446
C2	C3	C4	127.273	C2	C3	H8	113.031
C3	C2	Cl5	116.995	C3	C4	H9	120.784
C3	C4	H10	121.973	C4	C3	H8	119.697
H6	C1	H7	117.986	H9	C4	H10	117.242

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.381
2	C	0.287
3	C	-0.038
4	C	-0.323
5	Cl	-0.179
6	H	0.128
7	H	0.142
8	H	0.104
9	H	0.123
10	H	0.137

	x	y	z	Total
	1.289	0.931	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	9.465	-1.439	0.000
y	-1.439	11.791	0.000
z	0.000	0.000	3.998

<r²>	153.477
(<r²>)^1/2	12.389

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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