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	hartrees
Energy at 0K	-612.289736
Energy at 298.15K
HF Energy	-612.289736
Nuclear repulsion energy	197.502629

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'	3293	3161	0.88	63.70	0.73	0.85
2	A'	3281	3149	3.73	65.43	0.63	0.77
3	A'	3196	3067	3.73	205.04	0.13	0.23
4	A'	3194	3066	0.05	4.56	0.55	0.71
5	A'	3184	3056	1.36	21.18	0.70	0.83
6	A'	1724	1655	4.22	184.94	0.28	0.43
7	A'	1676	1609	32.10	10.27	0.28	0.44
8	A'	1502	1442	1.33	56.76	0.43	0.60
9	A'	1462	1404	10.04	3.73	0.38	0.55
10	A'	1366	1311	0.22	27.31	0.37	0.54
11	A'	1267	1216	43.37	12.98	0.41	0.58
12	A'	1084	1041	11.65	4.30	0.63	0.77
13	A'	918	881	11.38	0.79	0.42	0.59
14	A'	640	614	22.62	13.25	0.14	0.25
15	A'	544	523	1.99	5.05	0.68	0.81
16	A'	403	387	0.92	3.96	0.75	0.86
17	A'	258	247	0.19	2.52	0.70	0.82
18	A"	1032	990	19.27	2.37	0.75	0.86
19	A"	988	948	71.71	2.45	0.75	0.86
20	A"	952	914	67.85	3.51	0.75	0.86
21	A"	779	747	0.70	20.12	0.75	0.86
22	A"	680	653	0.23	3.17	0.75	0.86
23	A"	424	407	11.70	5.97	0.75	0.86
24	A"	149	143	0.47	3.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.320	1.883
C2	0.000	0.587
C3	1.372	0.086
C4	1.739	-1.196
Cl5	-1.281	-0.613
H6	0.466	2.632
H7	-1.348	2.223
H8	2.125	0.872
H9	2.786	-1.477
H10	1.007	-1.997

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3348	2.4675	3.7037	2.6747	1.0855	1.0828	2.6456	4.5759	4.1005
C2	1.3348		1.4604	2.4906	1.7554	2.0977	2.1194	2.1443	3.4678	2.7733
C3	2.4675	1.4604		1.3340	2.7439	2.7022	3.4583	1.0883	2.1086	2.1152
C4	3.7037	2.4906	1.3340		3.0762	4.0344	4.6060	2.1037	1.0845	1.0851
Cl5	2.6747	1.7554	2.7439	3.0762		3.6856	2.8364	3.7162	4.1586	2.6745
H6	1.0855	2.0977	2.7022	4.0344	3.6856		1.8591	2.4192	4.7195	4.6608
H7	1.0828	2.1194	3.4583	4.6060	2.8364	1.8591		3.7264	5.5481	4.8323
H8	2.6456	2.1443	1.0883	2.1037	3.7162	2.4192	3.7264		2.4406	3.0792
H9	4.5759	3.4678	2.1086	1.0845	4.1586	4.7195	5.5481	2.4406		1.8536
H10	4.1005	2.7733	2.1152	1.0851	2.6745	4.6608	4.8323	3.0792	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.894	C1	C2	Cl5	119.263
C2	C1	H6	119.800	C2	C1	H7	122.144
C2	C3	C4	126.014	C2	C3	H8	113.761
C3	C2	Cl5	116.842	C3	C4	H9	121.013
C3	C4	H10	121.609	C4	C3	H8	120.225
H6	C1	H7	118.056	H9	C4	H10	117.378

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

using model chemistry: PBE1PBE/3-21G*

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	-0.401
2	C	-0.204
3	C	-0.207
4	C	-0.417
5	Cl	0.042
6	H	0.234
7	H	0.246
8	H	0.237
9	H	0.226
10	H	0.242

	x	y	z	Total
	1.327	0.979	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	8.322	-1.311	0.000
y	-1.311	11.025	0.000
z	0.000	0.000	2.388

<r²>	152.695
(<r²>)^1/2	12.357

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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