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	hartrees
Energy at 0K	-615.604804
Energy at 298.15K
HF Energy	-615.604804
Nuclear repulsion energy	196.395683

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'	3272	3150	2.03	74.50	0.74	0.85
2	A'	3262	3140	4.88	74.42	0.67	0.80
3	A'	3175	3057	4.86	254.84	0.15	0.26
4	A'	3174	3055	0.58	18.57	0.34	0.50
5	A'	3160	3042	4.55	30.78	0.72	0.84
6	A'	1702	1639	5.73	368.87	0.22	0.37
7	A'	1649	1588	43.43	22.27	0.28	0.44
8	A'	1460	1405	0.72	76.08	0.39	0.56
9	A'	1413	1360	4.41	5.94	0.41	0.58
10	A'	1324	1274	0.08	45.18	0.27	0.43
11	A'	1236	1189	55.91	13.47	0.52	0.68
12	A'	1041	1002	7.45	4.96	0.57	0.73
13	A'	904	870	10.99	1.12	0.75	0.85
14	A'	627	604	27.64	15.49	0.08	0.15
15	A'	525	505	2.56	7.30	0.59	0.74
16	A'	392	377	1.26	4.66	0.75	0.86
17	A'	245	236	0.17	3.25	0.69	0.82
18	A"	1005	968	19.33	0.88	0.75	0.86
19	A"	952	916	46.11	8.51	0.75	0.86
20	A"	903	869	52.04	7.74	0.75	0.86
21	A"	756	728	1.05	3.31	0.75	0.86
22	A"	665	640	0.00	0.33	0.75	0.86
23	A"	418	403	10.48	0.30	0.75	0.86
24	A"	152	146	0.52	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.320	1.888
C2	0.000	0.586
C3	1.374	0.084
C4	1.768	-1.197
Cl5	-1.298	-0.614
H6	0.470	2.633
H7	-1.347	2.232
H8	2.122	0.875
H9	2.824	-1.448
H10	1.059	-2.018

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3405	2.4744	3.7250	2.6859	1.0856	1.0830	2.6433	4.5836	4.1422
C2	1.3405		1.4626	2.5111	1.7674	2.0998	2.1267	2.1413	3.4800	2.8113
C3	2.4744	1.4626		1.3401	2.7608	2.7044	3.4663	1.0890	2.1092	2.1250
C4	3.7250	2.5111	1.3401		3.1209	4.0436	4.6326	2.1019	1.0849	1.0847
Cl5	2.6859	1.7674	2.7608	3.1209		3.6965	2.8463	3.7294	4.2049	2.7436
H6	1.0856	2.0998	2.7044	4.0436	3.6965		1.8602	2.4119	4.7108	4.6878
H7	1.0830	2.1267	3.4663	4.6326	2.8463	1.8602		3.7244	5.5619	4.8839
H8	2.6433	2.1413	1.0890	2.1019	3.7294	2.4119	3.7244		2.4268	3.0819
H9	4.5836	3.4800	2.1092	1.0849	4.2049	4.7108	5.5619	2.4268		1.8541
H10	4.1422	2.8113	2.1250	1.0847	2.7436	4.6878	4.8839	3.0819	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.893	C1	C2	Cl5	118.953
C2	C1	H6	119.515	C2	C1	H7	122.341
C2	C3	C4	127.217	C2	C3	H8	113.303
C3	C2	Cl5	117.154	C3	C4	H9	120.510
C3	C4	H10	122.065	C4	C3	H8	119.481
H6	C1	H7	118.144	H9	C4	H10	117.425

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

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.488
2	C	0.174
3	C	-0.082
4	C	-0.446
5	Cl	0.105
6	H	0.147
7	H	0.159
8	H	0.133
9	H	0.142
10	H	0.156

	x	y	z	Total
	1.305	0.967	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	9.928	-1.714	0.000
y	-1.714	12.947	0.000
z	0.000	0.000	5.593

<r²>	155.146
(<r²>)^1/2	12.456

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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