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	hartrees
Energy at 0K	-615.234858
Energy at 298.15K
HF Energy	-615.022060
Nuclear repulsion energy	196.878169

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'	3309	3141	2.35	64.72	0.73	0.85
2	A'	3302	3134	5.72	68.03	0.69	0.81
3	A'	3216	3053	3.67	161.18	0.12	0.22
4	A'	3213	3049	1.69	70.59	0.15	0.27
5	A'	3196	3034	4.92	29.68	0.62	0.77
6	A'	1726	1638	4.47	172.81	0.28	0.43
7	A'	1669	1584	27.40	7.68	0.30	0.46
8	A'	1491	1415	0.64	60.60	0.40	0.57
9	A'	1440	1367	4.28	4.36	0.41	0.58
10	A'	1346	1277	0.31	27.53	0.36	0.53
11	A'	1265	1201	48.64	13.24	0.43	0.60
12	A'	1058	1005	7.19	4.39	0.61	0.76
13	A'	921	874	9.02	0.46	0.43	0.60
14	A'	642	609	24.00	12.19	0.14	0.24
15	A'	532	505	1.59	5.45	0.62	0.77
16	A'	393	373	1.53	3.68	0.75	0.86
17	A'	250	237	0.12	2.50	0.70	0.82
18	A"	1017	965	21.43	0.57	0.75	0.86
19	A"	945	897	34.68	1.23	0.75	0.86
20	A"	898	852	48.50	1.32	0.75	0.86
21	A"	763	724	0.75	16.25	0.75	0.86
22	A"	673	639	0.33	2.41	0.75	0.86
23	A"	417	396	4.85	4.76	0.75	0.86
24	A"	146	139	0.23	2.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.314	1.885
C2	0.000	0.583
C3	1.372	0.080
C4	1.756	-1.202
Cl5	-1.294	-0.608
H6	0.477	2.627
H7	-1.338	2.234
H8	2.124	0.867
H9	2.808	-1.463
H10	1.043	-2.017

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3395	2.4701	3.7174	2.6787	1.0842	1.0818	2.6418	4.5782	4.1312
C2	1.3395		1.4615	2.5045	1.7586	2.0989	2.1249	2.1425	3.4746	2.8012
C3	2.4701	1.4615		1.3388	2.7538	2.6997	3.4617	1.0876	2.1081	2.1229
C4	3.7174	2.5045	1.3388		3.1081	4.0375	4.6241	2.1012	1.0835	1.0831
Cl5	2.6787	1.7586	2.7538	3.1081		3.6879	2.8418	3.7223	4.1906	2.7289
H6	1.0842	2.0989	2.6997	4.0375	3.6879		1.8570	2.4106	4.7081	4.6783
H7	1.0818	2.1249	3.4617	4.6241	2.8418	1.8570		3.7218	5.5551	4.8719
H8	2.6418	2.1425	1.0876	2.1012	3.7223	2.4106	3.7218		2.4285	3.0795
H9	4.5782	3.4746	2.1081	1.0835	4.1906	4.7081	5.5551	2.4285		1.8501
H10	4.1312	2.8012	2.1229	1.0831	2.7289	4.6783	4.8719	3.0795	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.675	C1	C2	Cl5	119.061
C2	C1	H6	119.620	C2	C1	H7	122.347
C2	C3	C4	126.797	C2	C3	H8	113.571
C3	C2	Cl5	117.264	C3	C4	H9	120.621
C3	C4	H10	122.098	C4	C3	H8	119.632
H6	C1	H7	118.033	H9	C4	H10	117.281

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

using model chemistry: B2PLYP/6-31G*

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	-0.370
2	C	-0.016
3	C	-0.091
4	C	-0.354
5	Cl	-0.022
6	H	0.171
7	H	0.181
8	H	0.160
9	H	0.161
10	H	0.180

	x	y	z	Total
	1.312	0.945	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	8.716	-1.290	-0.000
y	-1.290	11.229	0.000
z	-0.000	0.000	2.980

<r²>	153.898
(<r²>)^1/2	12.406

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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