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	hartrees
Energy at 0K	-615.475076
Energy at 298.15K
HF Energy	-615.475076
Nuclear repulsion energy	197.509176

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'	3312	3137	1.42	69.03	0.73	0.85
2	A'	3304	3129	4.42	70.52	0.66	0.80
3	A'	3219	3048	2.74	166.97	0.13	0.23
4	A'	3216	3045	1.43	62.71	0.15	0.26
5	A'	3202	3033	3.51	27.20	0.68	0.81
6	A'	1767	1673	5.72	216.66	0.27	0.43
7	A'	1707	1616	25.49	5.43	0.35	0.52
8	A'	1476	1398	0.77	58.91	0.42	0.59
9	A'	1432	1356	6.52	4.14	0.43	0.60
10	A'	1331	1260	0.43	23.88	0.40	0.57
11	A'	1262	1195	48.68	12.65	0.42	0.59
12	A'	1046	990	7.51	4.33	0.63	0.77
13	A'	917	869	7.95	0.31	0.46	0.63
14	A'	648	614	25.21	11.51	0.13	0.24
15	A'	530	502	1.15	5.40	0.61	0.76
16	A'	393	372	1.55	3.60	0.75	0.86
17	A'	255	241	0.12	2.37	0.70	0.82
18	A"	1024	969	15.93	0.98	0.75	0.86
19	A"	975	924	43.07	1.00	0.75	0.86
20	A"	931	882	51.65	1.26	0.75	0.86
21	A"	772	731	0.70	16.73	0.75	0.86
22	A"	678	642	0.25	2.43	0.75	0.86
23	A"	415	393	5.86	4.88	0.75	0.86
24	A"	143	136	0.26	3.06	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.305	1.882
C2	0.000	0.585
C3	1.373	0.073
C4	1.738	-1.208
Cl5	-1.289	-0.600
H6	0.492	2.618
H7	-1.330	2.233
H8	2.129	0.856
H9	2.787	-1.484
H10	1.010	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3325	2.4675	3.7045	2.6694	1.0852	1.0829	2.6417	4.5702	4.1095
C2	1.3325		1.4653	2.4971	1.7509	2.0918	2.1176	2.1461	3.4704	2.7858
C3	2.4675	1.4653		1.3321	2.7461	2.6932	3.4597	1.0883	2.1027	2.1161
C4	3.7045	2.4971	1.3321		3.0881	4.0239	4.6099	2.1006	1.0842	1.0847
Cl5	2.6694	1.7509	2.7461	3.0881		3.6778	2.8326	3.7154	4.1709	2.6981
H6	1.0852	2.0918	2.6932	4.0239	3.6778		1.8619	2.4053	4.6999	4.6585
H7	1.0829	2.1176	3.4597	4.6099	2.8326	1.8619		3.7228	5.5459	4.8464
H8	2.6417	2.1461	1.0883	2.1006	3.7154	2.4053	3.7228		2.4301	3.0783
H9	4.5702	3.4704	2.1027	1.0842	4.1709	4.6999	5.5459	2.4301		1.8540
H10	4.1095	2.7858	2.1161	1.0847	2.6981	4.6585	4.8464	3.0783	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.695	C1	C2	Cl5	119.317
C2	C1	H6	119.471	C2	C1	H7	122.160
C2	C3	C4	126.352	C2	C3	H8	113.557
C3	C2	Cl5	116.988	C3	C4	H9	120.626
C3	C4	H10	121.897	C4	C3	H8	120.091
H6	C1	H7	118.368	H9	C4	H10	117.477

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

using model chemistry: M06-2X/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	-0.391
2	C	-0.039
3	C	-0.096
4	C	-0.379
5	Cl	-0.010
6	H	0.183
7	H	0.194
8	H	0.173
9	H	0.174
10	H	0.191

	x	y	z	Total
	1.323	0.947	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	8.682	-1.232	0.000
y	-1.232	11.328	0.000
z	0.000	0.000	3.022

<r²>	152.833
(<r²>)^1/2	12.363

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

using model chemistry: M06-2X/6-31G*

States and conformations

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