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	hartrees
Energy at 0K	-615.545431
Energy at 298.15K
HF Energy	-615.545431
Nuclear repulsion energy	196.913020

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'	3294	3137	0.90	73.06	0.74	0.85
2	A'	3284	3129	3.09	76.16	0.66	0.80
3	A'	3193	3042	5.11	174.09	0.17	0.29
4	A'	3183	3033	0.73	59.40	0.13	0.23
5	A'	3177	3026	1.62	45.66	0.23	0.37
6	A'	1754	1671	5.32	283.32	0.27	0.43
7	A'	1688	1608	36.20	11.22	0.30	0.46
8	A'	1453	1384	2.12	48.69	0.43	0.60
9	A'	1404	1337	8.05	6.10	0.44	0.61
10	A'	1320	1258	0.34	24.21	0.37	0.54
11	A'	1249	1190	48.07	14.46	0.42	0.59
12	A'	1046	997	7.43	5.08	0.59	0.74
13	A'	912	869	7.79	0.54	0.51	0.67
14	A'	647	616	23.06	11.28	0.13	0.23
15	A'	543	517	1.94	5.67	0.59	0.74
16	A'	395	376	1.70	4.12	0.75	0.86
17	A'	274	261	0.18	3.02	0.72	0.84
18	A"	1018	969	13.53	1.64	0.75	0.86
19	A"	965	919	34.23	2.30	0.75	0.86
20	A"	916	872	40.65	2.73	0.75	0.86
21	A"	767	731	0.69	12.35	0.75	0.86
22	A"	676	644	0.10	1.64	0.75	0.86
23	A"	422	402	7.22	3.67	0.75	0.86
24	A"	147	140	0.22	2.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.312	1.885
C2	0.000	0.586
C3	1.375	0.076
C4	1.748	-1.206
Cl5	-1.293	-0.605
H6	0.489	2.627
H7	-1.344	2.232
H8	2.134	0.864
H9	2.806	-1.474
H10	1.017	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3357	2.4737	3.7144	2.6760	1.0917	1.0893	2.6504	4.5827	4.1214
C2	1.3357		1.4668	2.5036	1.7575	2.0988	2.1248	2.1521	3.4810	2.7942
C3	2.4737	1.4668		1.3346	2.7529	2.7012	3.4704	1.0944	2.1090	2.1222
C4	3.7144	2.5036	1.3346		3.0997	4.0346	4.6240	2.1052	1.0911	1.0916
Cl5	2.6760	1.7575	2.7529	3.0997		3.6904	2.8370	3.7281	4.1897	2.7069
H6	1.0917	2.0988	2.7012	4.0346	3.6904		1.8753	2.4117	4.7103	4.6735
H7	1.0893	2.1248	3.4704	4.6240	2.8370	1.8753		3.7377	5.5638	4.8603
H8	2.6504	2.1521	1.0944	2.1052	3.7281	2.4117	3.7377		2.4322	3.0891
H9	4.5827	3.4810	2.1090	1.0911	4.1897	4.7103	5.5638	2.4322		1.8693
H10	4.1214	2.7942	2.1222	1.0916	2.7069	4.6735	4.8603	3.0891	1.8693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.868	C1	C2	Cl5	119.166
C2	C1	H6	119.343	C2	C1	H7	122.054
C2	C3	C4	126.625	C2	C3	H8	113.543
C3	C2	Cl5	116.966	C3	C4	H9	120.465
C3	C4	H10	121.699	C4	C3	H8	119.832
H6	C1	H7	118.602	H9	C4	H10	117.836

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

using model chemistry: wB97X-D/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	0.050
2	C	-0.172
3	C	-0.022
4	C	-0.008
5	Cl	-0.083
6	H	0.050
7	H	0.058
8	H	0.019
9	H	0.053
10	H	0.054

	x	y	z	Total
	1.263	0.909	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	8.991	-1.412	0.000
y	-1.412	11.959	0.000
z	0.000	0.000	3.367

<r²>	153.655
(<r²>)^1/2	12.396

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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