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	hartrees
Energy at 0K	-615.267685
Energy at 298.15K
HF Energy	-615.267685
Nuclear repulsion energy	196.920002

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'	3188	3166	1.52	74.13	0.73	0.85
2	A'	3174	3153	3.93	76.57	0.61	0.76
3	A'	3089	3068	2.25	166.86	0.14	0.24
4	A'	3087	3065	1.69	117.49	0.13	0.23
5	A'	3073	3051	4.64	40.19	0.62	0.76
6	A'	1643	1632	3.49	243.19	0.26	0.41
7	A'	1593	1582	41.28	18.61	0.25	0.40
8	A'	1403	1393	1.45	46.26	0.43	0.60
9	A'	1358	1348	7.38	3.80	0.39	0.56
10	A'	1275	1266	0.07	31.53	0.31	0.47
11	A'	1199	1191	49.16	8.76	0.44	0.61
12	A'	1002	995	5.61	4.44	0.56	0.72
13	A'	878	872	9.27	0.45	0.61	0.76
14	A'	620	616	24.42	15.05	0.11	0.20
15	A'	511	508	1.80	6.39	0.54	0.70
16	A'	376	374	1.54	4.05	0.75	0.85
17	A'	237	235	0.11	2.67	0.67	0.80
18	A"	974	967	16.29	0.73	0.75	0.86
19	A"	911	905	34.00	1.65	0.75	0.86
20	A"	856	850	42.37	1.78	0.75	0.86
21	A"	740	735	1.02	4.49	0.75	0.86
22	A"	646	641	0.00	0.39	0.75	0.86
23	A"	412	409	7.94	1.68	0.75	0.86
24	A"	158	157	0.28	1.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.325	1.887
C2	0.000	0.585
C3	1.367	0.086
C4	1.756	-1.197
Cl5	-1.287	-0.614
H6	0.469	2.635
H7	-1.357	2.228
H8	2.120	0.880
H9	2.813	-1.459
H10	1.032	-2.011

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3425	2.4715	3.7204	2.6799	1.0902	1.0872	2.6441	4.5874	4.1273
C2	1.3425		1.4556	2.5016	1.7584	2.1032	2.1313	2.1406	3.4772	2.7930
C3	2.4715	1.4556		1.3404	2.7447	2.7027	3.4658	1.0942	2.1159	2.1236
C4	3.7204	2.5016	1.3404		3.0980	4.0422	4.6284	2.1087	1.0892	1.0898
Cl5	2.6799	1.7584	2.7447	3.0980		3.6928	2.8428	3.7199	4.1860	2.7064
H6	1.0902	2.1032	2.7027	4.0422	3.6928		1.8708	2.4095	4.7176	4.6797
H7	1.0872	2.1313	3.4658	4.6284	2.8428	1.8708		3.7293	5.5665	4.8655
H8	2.6441	2.1406	1.0942	2.1087	3.7199	2.4095	3.7293		2.4397	3.0892
H9	4.5874	3.4772	2.1159	1.0892	4.1860	4.7176	5.5665	2.4397		1.8653
H10	4.1273	2.7930	2.1236	1.0898	2.7064	4.6797	4.8655	3.0892	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.030	C1	C2	Cl5	118.980
C2	C1	H6	119.300	C2	C1	H7	122.254
C2	C3	C4	126.892	C2	C3	H8	113.423
C3	C2	Cl5	116.989	C3	C4	H9	120.781
C3	C4	H10	121.469	C4	C3	H8	119.686
H6	C1	H7	118.445	H9	C4	H10	117.750

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.253
2	C	0.112
3	C	-0.073
4	C	-0.232
5	Cl	-0.114
6	H	0.111
7	H	0.120
8	H	0.106
9	H	0.113
10	H	0.111

	x	y	z	Total
	1.162	0.851	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	10.436	-1.612	0.000
y	-1.612	12.804	0.000
z	0.000	0.000	4.900

<r²>	153.910
(<r²>)^1/2	12.406

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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