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	hartrees
Energy at 0K	-40.440727
Energy at 298.15K
HF Energy	-40.440727
Nuclear repulsion energy	78.756425

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'	3243	3160	6.22	73.61	0.73	0.84
2	A'	3234	3152	12.59	79.39	0.66	0.79
3	A'	3134	3054	9.31	206.93	0.15	0.27
4	A'	3125	3045	4.67	101.29	0.22	0.35
5	A'	3115	3035	4.60	26.30	0.69	0.82
6	A'	1674	1631	7.15	338.86	0.26	0.42
7	A'	1617	1575	43.48	10.37	0.33	0.49
8	A'	1464	1427	0.74	86.72	0.38	0.55
9	A'	1418	1382	6.01	5.81	0.40	0.57
10	A'	1328	1294	0.66	40.49	0.29	0.45
11	A'	1227	1196	60.00	11.01	0.40	0.58
12	A'	1046	1020	11.57	6.39	0.64	0.78
13	A'	897	874	10.94	1.11	0.59	0.74
14	A'	588	573	27.41	21.87	0.15	0.26
15	A'	507	494	6.15	7.52	0.75	0.86
16	A'	377	367	1.14	6.30	0.75	0.86
17	A'	239	233	0.22	4.27	0.69	0.81
18	A"	1019	993	18.70	3.34	0.75	0.86
19	A"	983	958	69.85	3.04	0.75	0.86
20	A"	945	921	61.50	4.09	0.75	0.86
21	A"	765	745	0.54	11.33	0.75	0.86
22	A"	662	645	0.12	0.69	0.75	0.86
23	A"	415	405	10.94	1.92	0.75	0.86
24	A"	156	152	0.25	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.405	1.908
C2	0.000	0.616
C3	1.403	0.157
C4	1.842	-1.126
Cl5	-1.301	-0.699
H6	0.339	2.703
H7	-1.452	2.190
H8	2.123	0.978
H9	2.907	-1.346
H10	1.156	-1.969

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3538	2.5166	3.7754	2.7567	1.0890	1.0843	2.6938	4.6425	4.1791
C2	1.3538		1.4761	2.5354	1.8498	2.1146	2.1413	2.1539	3.5069	2.8316
C3	2.5166	1.4761		1.3562	2.8359	2.7597	3.5046	1.0921	2.1261	2.1401
C4	3.7754	2.5354	1.3562		3.1717	4.1139	4.6741	2.1225	1.0872	1.0868
Cl5	2.7567	1.8498	2.8359	3.1717		3.7770	2.8933	3.8126	4.2571	2.7654
H6	1.0890	2.1146	2.7597	4.1139	3.7770		1.8628	2.4823	4.7947	4.7431
H7	1.0843	2.1413	3.5046	4.6741	2.8933	1.8628		3.7751	5.6125	4.9089
H8	2.6938	2.1539	1.0921	2.1225	3.8126	2.4823	3.7751		2.4519	3.1013
H9	4.6425	3.5069	2.1261	1.0872	4.2571	4.7947	5.6125	2.4519		1.8587
H10	4.1791	2.8316	2.1401	1.0868	2.7654	4.7431	4.9089	3.1013	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.518	C1	C2	Cl5	117.918
C2	C1	H6	119.526	C2	C1	H7	122.488
C2	C3	C4	127.017	C2	C3	H8	113.160
C3	C2	Cl5	116.564	C3	C4	H9	120.546
C3	C4	H10	121.948	C4	C3	H8	119.823
H6	C1	H7	117.985	H9	C4	H10	117.506

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

using model chemistry: B3LYP/CEP-121G

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	-0.501
2	C	0.058
3	C	0.091
4	C	-0.474
5	Cl	0.043
6	H	0.170
7	H	0.155
8	H	0.162
9	H	0.129
10	H	0.167

	x	y	z	Total
	1.608	1.298	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	9.760	-1.691	0.000
y	-1.691	12.655	0.000
z	0.000	0.000	3.674

<r²>	116.178
(<r²>)^1/2	10.779

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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