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	hartrees
Energy at 0K	-615.571629
Energy at 298.15K
HF Energy	-615.571629
Nuclear repulsion energy	197.369596

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'	3270	3270	3.20	69.89	0.74	0.85
2	A'	3261	3261	7.52	73.84	0.66	0.79
3	A'	3180	3180	7.12	186.28	0.19	0.32
4	A'	3173	3173	1.64	42.44	0.18	0.31
5	A'	3165	3165	3.87	34.39	0.33	0.49
6	A'	1749	1749	6.03	279.08	0.27	0.42
7	A'	1686	1686	37.28	11.26	0.28	0.44
8	A'	1475	1475	0.87	54.96	0.43	0.60
9	A'	1430	1430	7.58	3.71	0.49	0.66
10	A'	1342	1342	0.02	32.31	0.32	0.49
11	A'	1259	1259	54.25	13.27	0.42	0.59
12	A'	1058	1058	8.00	4.98	0.57	0.73
13	A'	916	916	10.34	1.12	0.50	0.66
14	A'	646	646	25.14	11.47	0.15	0.26
15	A'	537	537	2.09	6.03	0.58	0.73
16	A'	403	403	1.05	4.06	0.75	0.86
17	A'	257	257	0.17	2.94	0.71	0.83
18	A"	1020	1020	18.68	1.95	0.75	0.86
19	A"	967	967	54.07	2.85	0.75	0.86
20	A"	922	922	55.08	3.41	0.75	0.86
21	A"	772	772	0.65	9.82	0.75	0.86
22	A"	677	677	0.00	1.47	0.75	0.86
23	A"	420	420	11.62	2.05	0.75	0.86
24	A"	139	139	0.38	1.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.876
C2	0.000	0.583
C3	1.372	0.074
C4	1.752	-1.199
Cl5	-1.295	-0.602
H6	0.484	2.617
H7	-1.332	2.227
H8	2.127	0.858
H9	2.804	-1.461
H10	1.038	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3293	2.4641	3.7018	2.6675	1.0845	1.0822	2.6391	4.5629	4.1182
C2	1.3293		1.4638	2.4992	1.7555	2.0906	2.1158	2.1442	3.4696	2.7985
C3	2.4641	1.4638		1.3291	2.7519	2.6936	3.4567	1.0876	2.0988	2.1166
C4	3.7018	2.4992	1.3291		3.1046	4.0217	4.6098	2.0916	1.0839	1.0841
Cl5	2.6675	1.7555	2.7519	3.1046		3.6779	2.8294	3.7201	4.1875	2.7278
H6	1.0845	2.0906	2.6936	4.0217	3.6779		1.8572	2.4068	4.6917	4.6658
H7	1.0822	2.1158	3.4567	4.6098	2.8294	1.8572		3.7196	5.5411	4.8598
H8	2.6391	2.1442	1.0876	2.0916	3.7201	2.4068	3.7196		2.4159	3.0731
H9	4.5629	3.4696	2.0988	1.0839	4.1875	4.6917	5.5411	2.4159		1.8506
H10	4.1182	2.7985	2.1166	1.0841	2.7278	4.6658	4.8598	3.0731	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.752	C1	C2	Cl5	119.058
C2	C1	H6	119.681	C2	C1	H7	122.325
C2	C3	C4	126.915	C2	C3	H8	113.550
C3	C2	Cl5	117.190	C3	C4	H9	120.531
C3	C4	H10	122.263	C4	C3	H8	119.535
H6	C1	H7	117.995	H9	C4	H10	117.207

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

using model chemistry: wB97X-D/6-311G*

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	-0.408
2	C	-0.099
3	C	-0.171
4	C	-0.441
5	Cl	-0.071
6	H	0.238
7	H	0.252
8	H	0.222
9	H	0.228
10	H	0.251

	x	y	z	Total
	1.391	0.989	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	9.083	-1.326	0.000
y	-1.326	11.993	0.000
z	0.000	0.000	3.622

<r²>	153.487
(<r²>)^1/2	12.389

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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