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	hartrees
Energy at 0K	-615.232661
Energy at 298.15K
HF Energy	-615.232661
Nuclear repulsion energy	196.253628

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'	3187	3154	3.25	75.65	0.74	0.85
2	A'	3175	3142	7.46	78.67	0.65	0.79
3	A'	3090	3058	4.48	238.96	0.15	0.27
4	A'	3088	3056	2.05	28.23	0.21	0.35
5	A'	3074	3042	6.63	36.68	0.66	0.79
6	A'	1652	1635	3.66	230.66	0.27	0.42
7	A'	1600	1583	39.01	17.27	0.25	0.40
8	A'	1415	1400	0.96	47.47	0.43	0.60
9	A'	1369	1355	6.70	3.69	0.39	0.56
10	A'	1285	1272	0.01	30.23	0.32	0.49
11	A'	1205	1193	57.87	9.72	0.43	0.60
12	A'	1011	1000	7.91	4.86	0.55	0.71
13	A'	883	874	9.86	0.50	0.73	0.84
14	A'	616	610	28.80	14.56	0.14	0.25
15	A'	514	509	2.31	5.97	0.59	0.75
16	A'	383	379	0.95	4.65	0.75	0.85
17	A'	241	238	0.14	2.87	0.71	0.83
18	A"	966	956	22.30	0.77	0.75	0.86
19	A"	893	884	42.40	1.79	0.75	0.86
20	A"	837	828	52.55	1.99	0.75	0.86
21	A"	735	728	0.56	8.51	0.75	0.86
22	A"	639	632	0.00	0.74	0.75	0.86
23	A"	406	402	10.75	1.98	0.75	0.86
24	A"	153	151	0.45	1.90	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.330	1.889
C2	0.000	0.585
C3	1.371	0.089
C4	1.771	-1.193
Cl5	-1.293	-0.618
H6	0.459	2.644
H7	-1.365	2.230
H8	2.123	0.888
H9	2.833	-1.446
H10	1.059	-2.021

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3448	2.4763	3.7301	2.6857	1.0927	1.0899	2.6493	4.5967	4.1498
C2	1.3448		1.4578	2.5098	1.7664	2.1099	2.1373	2.1442	3.4862	2.8136
C3	2.4763	1.4578		1.3434	2.7562	2.7130	3.4739	1.0968	2.1204	2.1335
C4	3.7301	2.5098	1.3434		3.1175	4.0557	4.6424	2.1104	1.0918	1.0921
Cl5	2.6857	1.7664	2.7562	3.1175		3.7035	2.8488	3.7330	4.2084	2.7389
H6	1.0927	2.1099	2.7130	4.0557	3.7035		1.8711	2.4194	4.7297	4.7043
H7	1.0899	2.1373	3.4739	4.6424	2.8488	1.8711		3.7373	5.5803	4.8938
H8	2.6493	2.1442	1.0968	2.1104	3.7330	2.4194	3.7373		2.4398	3.0974
H9	4.5967	3.4862	2.1204	1.0918	4.2084	4.7297	5.5803	2.4398		1.8648
H10	4.1498	2.8136	2.1335	1.0921	2.7389	4.7043	4.8938	3.0974	1.8648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.098	C1	C2	Cl5	118.740
C2	C1	H6	119.543	C2	C1	H7	122.426
C2	C3	C4	127.222	C2	C3	H8	113.388
C3	C2	Cl5	117.162	C3	C4	H9	120.741
C3	C4	H10	121.991	C4	C3	H8	119.390
H6	C1	H7	118.031	H9	C4	H10	117.268

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	-0.384
2	C	-0.105
3	C	-0.142
4	C	-0.421
5	Cl	-0.065
6	H	0.225
7	H	0.237
8	H	0.203
9	H	0.216
10	H	0.237

	x	y	z	Total
	1.323	0.942	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	9.870	-1.501	0.000
y	-1.501	12.274	0.000
z	0.000	0.000	3.693

<r²>	155.014
(<r²>)^1/2	12.450

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-)