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	hartrees
Energy at 0K	-615.545411
Energy at 298.15K
HF Energy	-615.545411
Nuclear repulsion energy	195.793562

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'	3218	3218	3.23	74.18	0.74	0.85
2	A'	3207	3207	6.41	74.45	0.65	0.79
3	A'	3113	3113	6.28	269.71	0.11	0.19
4	A'	3111	3111	2.19	36.86	0.23	0.37
5	A'	3100	3100	5.15	31.42	0.74	0.85
6	A'	1650	1650	4.60	334.44	0.22	0.36
7	A'	1599	1599	43.04	21.71	0.27	0.43
8	A'	1416	1416	1.03	58.55	0.37	0.54
9	A'	1369	1369	4.87	4.30	0.43	0.60
10	A'	1289	1289	0.02	44.80	0.25	0.40
11	A'	1202	1202	52.27	7.23	0.53	0.70
12	A'	1011	1011	4.61	4.16	0.54	0.70
13	A'	885	885	10.34	0.79	0.51	0.68
14	A'	611	611	26.71	20.40	0.06	0.11
15	A'	514	514	3.67	6.72	0.55	0.71
16	A'	388	388	1.28	3.47	0.75	0.86
17	A'	244	244	0.15	2.83	0.63	0.77
18	A"	974	974	16.01	0.49	0.75	0.86
19	A"	923	923	37.09	5.80	0.75	0.86
20	A"	868	868	40.12	6.04	0.75	0.86
21	A"	737	737	0.96	0.25	0.75	0.86
22	A"	645	645	0.03	0.10	0.75	0.86
23	A"	411	411	9.74	0.39	0.75	0.86
24	A"	158	158	0.37	0.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.338	1.894
C2	0.000	0.588
C3	1.375	0.094
C4	1.776	-1.194
Cl5	-1.293	-0.624
H6	0.453	2.650
H7	-1.376	2.228
H8	2.126	0.894
H9	2.839	-1.445
H10	1.060	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3497	2.4850	3.7421	2.6932	1.0935	1.0907	2.6585	4.6090	4.1555
C2	1.3497		1.4610	2.5152	1.7716	2.1117	2.1411	2.1475	3.4918	2.8139
C3	2.4850	1.4610		1.3485	2.7626	2.7179	3.4818	1.0972	2.1240	2.1363
C4	3.7421	2.5152	1.3485		3.1210	4.0654	4.6520	2.1170	1.0929	1.0926
Cl5	2.6932	1.7716	2.7626	3.1210		3.7101	2.8528	3.7401	4.2130	2.7352
H6	1.0935	2.1117	2.7179	4.0654	3.7101		1.8767	2.4255	4.7398	4.7087
H7	1.0907	2.1411	3.4818	4.6520	2.8528	1.8767		3.7470	5.5909	4.8959
H8	2.6585	2.1475	1.0972	2.1170	3.7401	2.4255	3.7470		2.4453	3.1021
H9	4.6090	3.4918	2.1240	1.0929	4.2130	4.7398	5.5909	2.4453		1.8702
H10	4.1555	2.8139	2.1363	1.0926	2.7352	4.7087	4.8959	3.1021	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.246	C1	C2	Cl5	118.648
C2	C1	H6	119.241	C2	C1	H7	122.293
C2	C3	C4	127.045	C2	C3	H8	113.403
C3	C2	Cl5	117.106	C3	C4	H9	120.556
C3	C4	H10	121.769	C4	C3	H8	119.552
H6	C1	H7	118.466	H9	C4	H10	117.675

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.697
2	C	0.556
3	C	1.656
4	C	0.282
5	Cl	-0.294
6	H	-0.532
7	H	-0.539
8	H	-0.765
9	H	-0.520
10	H	-0.540

	x	y	z	Total
	1.242	0.919	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	11.369	-1.767	0.000
y	-1.767	13.666	0.000
z	0.000	0.000	6.737

<r²>	155.634
(<r²>)^1/2	12.475

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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