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	hartrees
Energy at 0K	-615.179093
Energy at 298.15K
HF Energy	-615.179093
Nuclear repulsion energy	196.051918

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'	3215	3171	1.64	73.57	0.73	0.84
2	A'	3202	3158	4.62	72.75	0.65	0.79
3	A'	3113	3070	2.42	146.40	0.13	0.22
4	A'	3110	3068	1.35	100.48	0.12	0.21
5	A'	3094	3052	5.15	37.56	0.59	0.74
6	A'	1663	1640	3.46	196.77	0.28	0.44
7	A'	1610	1588	32.93	12.42	0.27	0.43
8	A'	1413	1394	1.22	54.77	0.41	0.58
9	A'	1369	1350	6.04	3.63	0.36	0.53
10	A'	1280	1262	0.11	26.80	0.38	0.55
11	A'	1206	1190	54.25	9.87	0.47	0.64
12	A'	1004	990	7.92	4.27	0.61	0.76
13	A'	883	871	8.40	0.47	0.73	0.84
14	A'	620	612	27.43	14.24	0.13	0.23
15	A'	512	505	1.68	5.77	0.60	0.75
16	A'	380	374	1.39	4.23	0.75	0.85
17	A'	240	236	0.13	2.80	0.68	0.81
18	A"	972	959	17.94	0.52	0.75	0.86
19	A"	899	887	33.05	0.86	0.75	0.86
20	A"	843	831	47.58	0.94	0.75	0.86
21	A"	735	725	0.66	14.55	0.75	0.86
22	A"	643	634	0.13	1.84	0.75	0.86
23	A"	408	402	5.21	4.74	0.75	0.86
24	A"	155	153	0.27	2.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.327	1.895
C2	0.000	0.586
C3	1.372	0.087
C4	1.767	-1.200
Cl5	-1.293	-0.617
H6	0.468	2.645
H7	-1.362	2.238
H8	2.124	0.886
H9	2.829	-1.459
H10	1.047	-2.021

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3489	2.4808	3.7369	2.6917	1.0931	1.0904	2.6505	4.6051	4.1500
C2	1.3489		1.4603	2.5129	1.7665	2.1119	2.1410	2.1455	3.4907	2.8097
C3	2.4808	1.4603		1.3467	2.7573	2.7133	3.4788	1.0972	2.1243	2.1338
C4	3.7369	2.5129	1.3467		3.1157	4.0592	4.6491	2.1167	1.0923	1.0929
Cl5	2.6917	1.7665	2.7573	3.1157		3.7078	2.8564	3.7338	4.2069	2.7287
H6	1.0931	2.1119	2.7133	4.0592	3.7078		1.8744	2.4163	4.7352	4.7026
H7	1.0904	2.1410	3.4788	4.6491	2.8564	1.8744		3.7391	5.5885	4.8933
H8	2.6505	2.1455	1.0972	2.1167	3.7338	2.4163	3.7391		2.4491	3.1011
H9	4.6051	3.4907	2.1243	1.0923	4.2069	4.7352	5.5885	2.4491		1.8686
H10	4.1500	2.8097	2.1338	1.0929	2.7287	4.7026	4.8933	3.1011	1.8686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.989	C1	C2	Cl5	118.921
C2	C1	H6	119.348	C2	C1	H7	122.377
C2	C3	C4	127.029	C2	C3	H8	113.293
C3	C2	Cl5	117.090	C3	C4	H9	120.791
C3	C4	H10	121.664	C4	C3	H8	119.678
H6	C1	H7	118.275	H9	C4	H10	117.545

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

using model chemistry: PBEPBEultrafine/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	-0.271
2	C	-0.057
3	C	-0.035
4	C	-0.271
5	Cl	-0.007
6	H	0.130
7	H	0.139
8	H	0.113
9	H	0.121
10	H	0.137

	x	y	z	Total
	1.268	0.914	0.000	1.563
CHELPG
AIM
ESP

	x	y	z
x	9.423	-1.494	0.000
y	-1.494	11.743	0.000
z	0.000	0.000	3.126

<r²>	154.724
(<r²>)^1/2	12.439

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

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

States and conformations

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