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	hartrees
Energy at 0K	-608.365880
Energy at 298.15K
HF Energy	-608.365880
Nuclear repulsion energy	195.015953

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'	3612	3186	7.49	42.00	0.75	0.86
2	A'	3610	3185	2.71	43.43	0.69	0.82
3	A'	3499	3087	2.30	52.29	0.25	0.41
4	A'	3451	3044	9.16	71.07	0.12	0.21
5	A'	3448	3042	106.35	3.90	0.72	0.84
6	A'	1858	1639	4.90	135.26	0.25	0.41
7	A'	1807	1594	6.45	6.53	0.34	0.51
8	A'	1561	1377	0.87	62.22	0.45	0.62
9	A'	1516	1338	5.19	3.34	0.59	0.74
10	A'	1402	1236	1.94	20.41	0.55	0.71
11	A'	1345	1186	44.42	15.19	0.35	0.52
12	A'	1098	968	9.89	3.78	0.72	0.84
13	A'	963	849	4.39	1.52	0.26	0.42
14	A'	697	615	14.44	9.76	0.16	0.27
15	A'	536	473	0.52	4.92	0.59	0.75
16	A'	381	336	1.87	2.70	0.74	0.85
17	A'	236	209	0.62	1.78	0.68	0.81
18	A"	1102	972	9.88	0.28	0.75	0.86
19	A"	1016	896	19.37	0.76	0.75	0.86
20	A"	964	850	30.52	0.78	0.75	0.86
21	A"	813	717	0.36	11.86	0.75	0.86
22	A"	708	625	2.61	2.16	0.75	0.86
23	A"	417	368	1.02	2.93	0.75	0.86
24	A"	134	119	0.29	1.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.355	1.900
C2	0.000	0.607
C3	1.400	0.111
C4	1.768	-1.173
Cl5	-1.288	-0.649
H6	0.416	2.677
H7	-1.400	2.220
H8	2.151	0.912
H9	2.823	-1.464
H10	1.025	-1.976

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3411	2.5063	3.7355	2.7148	1.0941	1.0928	2.6943	4.6277	4.1148
C2	1.3411		1.4855	2.5091	1.7993	2.1110	2.1362	2.1727	3.5009	2.7792
C3	2.5063	1.4855		1.3363	2.7940	2.7477	3.5058	1.0973	2.1224	2.1213
C4	3.7355	2.5091	1.3363		3.1007	4.0805	4.6427	2.1198	1.0938	1.0943
Cl5	2.7148	1.7993	2.7940	3.1007		3.7369	2.8721	3.7769	4.1905	2.6665
H6	1.0941	2.1110	2.7477	4.0805	3.7369		1.8721	2.4754	4.7894	4.6927
H7	1.0928	2.1362	3.5058	4.6427	2.8721	1.8721		3.7847	5.6041	4.8470
H8	2.6943	2.1727	1.0973	2.1198	3.7769	2.4754	3.7847		2.4687	3.0998
H9	4.6277	3.5009	2.1224	1.0938	4.1905	4.7894	5.6041	2.4687		1.8693
H10	4.1148	2.7792	2.1213	1.0943	2.6665	4.6927	4.8470	3.0998	1.8693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.845	C1	C2	Cl5	118.928
C2	C1	H6	119.849	C2	C1	H7	122.406
C2	C3	C4	125.459	C2	C3	H8	113.690
C3	C2	Cl5	116.226	C3	C4	H9	121.389
C3	C4	H10	121.243	C4	C3	H8	120.851
H6	C1	H7	117.746	H9	C4	H10	117.368

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

using model chemistry: PBE1PBE/STO-3G

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	-0.160
2	C	0.031
3	C	-0.081
4	C	-0.154
5	Cl	-0.133
6	H	0.099
7	H	0.106
8	H	0.095
9	H	0.093
10	H	0.103

	x	y	z	Total
	1.610	1.227	0.000	2.025
CHELPG
AIM
ESP

	x	y	z
x	5.133	-0.920	0.000
y	-0.920	7.199	0.000
z	0.000	0.000	0.793

<r²>	154.510
(<r²>)^1/2	12.430

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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