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	hartrees
Energy at 0K	-615.227040
Energy at 298.15K
HF Energy	-615.227040
Nuclear repulsion energy	197.554531

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'	3307	3152	1.49	69.16	0.73	0.84
2	A'	3295	3141	4.58	69.17	0.66	0.79
3	A'	3209	3059	4.17	227.45	0.12	0.22
4	A'	3208	3057	0.19	5.64	0.58	0.73
5	A'	3193	3043	4.19	26.62	0.70	0.83
6	A'	1745	1663	4.53	232.34	0.28	0.43
7	A'	1686	1607	32.07	10.09	0.29	0.45
8	A'	1473	1404	1.00	58.29	0.41	0.58
9	A'	1428	1361	7.12	3.69	0.40	0.57
10	A'	1332	1270	0.21	27.35	0.37	0.54
11	A'	1263	1203	52.97	12.38	0.44	0.61
12	A'	1046	997	8.23	4.46	0.60	0.75
13	A'	919	876	8.46	0.33	0.60	0.75
14	A'	653	623	25.00	11.94	0.13	0.23
15	A'	531	506	1.01	5.99	0.57	0.73
16	A'	392	374	1.54	3.95	0.75	0.86
17	A'	248	237	0.13	2.56	0.70	0.82
18	A"	1018	970	19.76	0.87	0.75	0.86
19	A"	954	910	41.23	1.93	0.75	0.86
20	A"	906	864	54.77	2.07	0.75	0.86
21	A"	768	732	0.67	15.26	0.75	0.86
22	A"	675	643	0.17	2.29	0.75	0.86
23	A"	422	402	6.23	4.69	0.75	0.86
24	A"	152	145	0.29	2.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.307	1.881
C2	0.000	0.581
C3	1.367	0.073
C4	1.744	-1.207
Cl5	-1.289	-0.599
H6	0.489	2.620
H7	-1.332	2.234
H8	2.121	0.859
H9	2.795	-1.476
H10	1.022	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3363	2.4642	3.7078	2.6675	1.0860	1.0836	2.6353	4.5712	4.1204
C2	1.3363		1.4580	2.4977	1.7475	2.0969	2.1232	2.1395	3.4703	2.7933
C3	2.4642	1.4580		1.3349	2.7396	2.6940	3.4573	1.0892	2.1070	2.1199
C4	3.7078	2.4977	1.3349		3.0934	4.0280	4.6158	2.1002	1.0853	1.0856
Cl5	2.6675	1.7475	2.7396	3.0934		3.6773	2.8337	3.7089	4.1776	2.7127
H6	1.0860	2.0969	2.6940	4.0280	3.6773		1.8608	2.4017	4.7005	4.6692
H7	1.0836	2.1232	3.4573	4.6158	2.8337	1.8608		3.7171	5.5496	4.8611
H8	2.6353	2.1395	1.0892	2.1002	3.7089	2.4017	3.7171		2.4295	3.0799
H9	4.5712	3.4703	2.1070	1.0853	4.1776	4.7005	5.5496	2.4295		1.8544
H10	4.1204	2.7933	2.1199	1.0856	2.7127	4.6692	4.8611	3.0799	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.676	C1	C2	Cl5	119.166
C2	C1	H6	119.563	C2	C1	H7	122.318
C2	C3	C4	126.787	C2	C3	H8	113.474
C3	C2	Cl5	117.158	C3	C4	H9	120.710
C3	C4	H10	121.944	C4	C3	H8	119.739
H6	C1	H7	118.119	H9	C4	H10	117.346

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

using model chemistry: PBE1PBE/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	-0.407
2	C	-0.047
3	C	-0.103
4	C	-0.399
5	Cl	0.000
6	H	0.192
7	H	0.201
8	H	0.181
9	H	0.182
10	H	0.199

	x	y	z	Total
	1.307	0.933	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	8.812	-1.405	0.000
y	-1.405	11.480	0.000
z	0.000	0.000	3.034

<r²>	152.725
(<r²>)^1/2	12.358

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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