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	hartrees
Energy at 0K	-615.555998
Energy at 298.15K
HF Energy	-615.555998
Nuclear repulsion energy	196.890297

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'	3289	3148	1.56	65.95	0.74	0.85
2	A'	3279	3139	4.03	68.78	0.63	0.77
3	A'	3191	3055	5.30	166.87	0.15	0.26
4	A'	3182	3046	0.66	61.81	0.11	0.21
5	A'	3176	3040	1.98	55.02	0.18	0.30
6	A'	1743	1668	6.65	374.92	0.22	0.36
7	A'	1678	1606	42.87	11.65	0.33	0.50
8	A'	1454	1392	1.63	61.94	0.35	0.52
9	A'	1410	1350	9.45	4.03	0.60	0.75
10	A'	1325	1268	0.08	38.67	0.24	0.39
11	A'	1248	1195	48.54	9.46	0.48	0.65
12	A'	1043	999	5.13	3.82	0.65	0.79
13	A'	911	872	9.01	1.42	0.69	0.81
14	A'	647	619	22.05	15.83	0.05	0.10
15	A'	537	514	2.17	7.49	0.43	0.60
16	A'	397	380	1.59	2.88	0.75	0.86
17	A'	263	252	0.17	3.44	0.61	0.76
18	A"	1017	973	10.14	1.83	0.75	0.86
19	A"	979	937	49.47	5.48	0.75	0.86
20	A"	934	894	42.16	6.67	0.75	0.86
21	A"	769	736	1.04	0.50	0.75	0.86
22	A"	677	648	0.00	0.18	0.75	0.86
23	A"	425	407	10.72	0.43	0.75	0.86
24	A"	150	144	0.35	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.316	1.884
C2	0.000	0.586
C3	1.376	0.078
C4	1.752	-1.203
Cl5	-1.293	-0.606
H6	0.481	2.627
H7	-1.347	2.228
H8	2.133	0.866
H9	2.809	-1.467
H10	1.027	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3354	2.4739	3.7153	2.6747	1.0897	1.0874	2.6516	4.5815	4.1239
C2	1.3354		1.4663	2.5042	1.7587	2.0968	2.1243	2.1510	3.4792	2.7970
C3	2.4739	1.4663		1.3354	2.7547	2.7011	3.4694	1.0928	2.1076	2.1227
C4	3.7153	2.5042	1.3354		3.1029	4.0353	4.6240	2.1038	1.0891	1.0894
Cl5	2.6747	1.7587	2.7547	3.1029		3.6878	2.8355	3.7285	4.1909	2.7141
H6	1.0897	2.0968	2.7011	4.0353	3.6878		1.8709	2.4143	4.7094	4.6745
H7	1.0874	2.1243	3.4694	4.6240	2.8355	1.8709		3.7370	5.5614	4.8630
H8	2.6516	2.1510	1.0928	2.1038	3.7285	2.4143	3.7370		2.4291	3.0867
H9	4.5815	3.4792	2.1076	1.0891	4.1909	4.7094	5.5614	2.4291		1.8646
H10	4.1239	2.7970	2.1227	1.0894	2.7141	4.6745	4.8630	3.0867	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.945	C1	C2	Cl5	119.007
C2	C1	H6	119.330	C2	C1	H7	122.180
C2	C3	C4	126.649	C2	C3	H8	113.597
C3	C2	Cl5	117.049	C3	C4	H9	120.415
C3	C4	H10	121.860	C4	C3	H8	119.754
H6	C1	H7	118.490	H9	C4	H10	117.725

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

using model chemistry: wB97X-D/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	0.639
2	C	0.436
3	C	1.531
4	C	0.201
5	Cl	-0.252
6	H	-0.461
7	H	-0.473
8	H	-0.696
9	H	-0.437
10	H	-0.488

	x	y	z	Total
	1.286	0.963	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	10.552	-1.526	0.000
y	-1.526	13.176	0.000
z	0.000	0.000	6.567

<r²>	154.030
(<r²>)^1/2	12.411

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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