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	hartrees
Energy at 0K	-615.174430
Energy at 298.15K
HF Energy	-615.174430
Nuclear repulsion energy	195.165876

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'	3319	3173	1.48	69.73	0.73	0.84
2	A'	3307	3161	5.77	69.04	0.65	0.79
3	A'	3213	3071	3.76	161.50	0.12	0.21
4	A'	3211	3069	2.18	78.91	0.17	0.29
5	A'	3191	3051	4.12	37.17	0.57	0.73
6	A'	1753	1676	7.82	260.90	0.29	0.44
7	A'	1691	1617	31.02	3.49	0.40	0.57
8	A'	1499	1433	1.19	55.64	0.41	0.58
9	A'	1452	1388	10.30	4.77	0.41	0.58
10	A'	1361	1301	0.56	27.75	0.35	0.52
11	A'	1269	1213	56.55	10.99	0.39	0.56
12	A'	1069	1022	12.59	4.75	0.67	0.80
13	A'	927	886	7.67	0.64	0.64	0.78
14	A'	616	589	28.24	17.70	0.16	0.27
15	A'	529	506	5.07	5.82	0.75	0.86
16	A'	391	374	1.17	4.76	0.75	0.86
17	A'	249	238	0.28	3.30	0.69	0.82
18	A"	1038	992	14.34	3.33	0.75	0.86
19	A"	1000	956	76.32	2.18	0.75	0.86
20	A"	963	921	65.08	3.69	0.75	0.86
21	A"	779	744	0.33	18.62	0.75	0.86
22	A"	679	649	0.18	2.07	0.75	0.86
23	A"	426	407	9.05	4.67	0.75	0.86
24	A"	152	145	0.38	3.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.395	1.885
C2	0.000	0.608
C3	1.380	0.151
C4	1.810	-1.116
Cl5	-1.281	-0.687
H6	0.349	2.676
H7	-1.438	2.171
H8	2.101	0.967
H9	2.870	-1.344
H10	1.123	-1.956

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3362	2.4801	3.7236	2.7201	1.0856	1.0818	2.6590	4.5911	4.1295
C2	1.3362		1.4531	2.4998	1.8215	2.0969	2.1239	2.1317	3.4706	2.7991
C3	2.4801	1.4531		1.3389	2.7894	2.7264	3.4665	1.0891	2.1111	2.1228
C4	3.7236	2.4998	1.3389		3.1204	4.0636	4.6212	2.1038	1.0840	1.0844
Cl5	2.7201	1.8215	2.7894	3.1204		3.7368	2.8628	3.7650	4.2023	2.7185
H6	1.0856	2.0969	2.7264	4.0636	3.7368		1.8563	2.4472	4.7445	4.6957
H7	1.0818	2.1239	3.4665	4.6212	2.8628	1.8563		3.7380	5.5597	4.8573
H8	2.6590	2.1317	1.0891	2.1038	3.7650	2.4472	3.7380		2.4355	3.0822
H9	4.5911	3.4706	2.1111	1.0840	4.2023	4.7445	5.5597	2.4355		1.8505
H10	4.1295	2.7991	2.1228	1.0844	2.7185	4.6957	4.8573	3.0822	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.483	C1	C2	Cl5	118.142
C2	C1	H6	119.601	C2	C1	H7	122.553
C2	C3	C4	127.058	C2	C3	H8	113.188
C3	C2	Cl5	116.375	C3	C4	H9	120.863
C3	C4	H10	121.977	C4	C3	H8	119.753
H6	C1	H7	117.846	H9	C4	H10	117.161

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	-0.348
2	C	-0.209
3	C	-0.086
4	C	-0.361
5	Cl	0.077
6	H	0.186
7	H	0.194
8	H	0.184
9	H	0.170
10	H	0.194

	x	y	z	Total
	1.613	1.309	0.000	2.077
CHELPG
AIM
ESP

	x	y	z
x	8.819	-1.425	0.000
y	-1.425	11.341	0.000
z	0.000	0.000	2.526

<r²>	155.864
(<r²>)^1/2	12.485

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-)