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	hartrees
Energy at 0K	-615.651374
Energy at 298.15K
HF Energy	-615.651374
Nuclear repulsion energy	196.708126

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'	3250	3140	3.73	73.49	0.74	0.85
2	A'	3241	3131	8.15	76.62	0.67	0.80
3	A'	3158	3051	6.03	221.94	0.15	0.27
4	A'	3155	3049	2.73	40.17	0.26	0.42
5	A'	3141	3036	5.81	29.86	0.72	0.84
6	A'	1704	1647	4.81	255.38	0.27	0.42
7	A'	1652	1596	36.89	16.67	0.27	0.43
8	A'	1466	1416	0.78	57.08	0.42	0.59
9	A'	1418	1370	5.75	4.95	0.40	0.57
10	A'	1332	1287	0.07	35.29	0.32	0.48
11	A'	1238	1196	55.09	13.05	0.39	0.57
12	A'	1049	1014	7.37	5.33	0.55	0.71
13	A'	904	874	11.21	0.83	0.60	0.75
14	A'	623	602	28.09	14.43	0.15	0.26
15	A'	526	509	3.44	5.92	0.65	0.79
16	A'	395	381	1.02	4.40	0.75	0.86
17	A'	247	239	0.17	2.84	0.71	0.83
18	A"	1007	973	20.68	1.32	0.75	0.86
19	A"	945	913	45.91	2.55	0.75	0.86
20	A"	897	866	52.45	2.77	0.75	0.86
21	A"	762	736	0.56	9.00	0.75	0.86
22	A"	665	643	0.00	1.07	0.75	0.86
23	A"	417	403	10.42	1.99	0.75	0.86
24	A"	150	145	0.41	1.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.328	1.879
C2	0.000	0.586
C3	1.373	0.090
C4	1.773	-1.183
Cl5	-1.295	-0.619
H6	0.452	2.632
H7	-1.356	2.217
H8	2.118	0.883
H9	2.828	-1.430
H10	1.072	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3340	2.4688	3.7133	2.6791	1.0845	1.0817	2.6411	4.5733	4.1330
C2	1.3340		1.4596	2.5042	1.7693	2.0955	2.1211	2.1383	3.4732	2.8082
C3	2.4688	1.4596		1.3339	2.7603	2.7041	3.4599	1.0881	2.1045	2.1205
C4	3.7133	2.5042	1.3339		3.1188	4.0372	4.6203	2.0943	1.0838	1.0833
Cl5	2.6791	1.7693	2.7603	3.1188		3.6913	2.8374	3.7287	4.2017	2.7450
H6	1.0845	2.0955	2.7041	4.0372	3.6913		1.8548	2.4156	4.7065	4.6829
H7	1.0817	2.1211	3.4599	4.6203	2.8374	1.8548		3.7210	5.5506	4.8744
H8	2.6411	2.1383	1.0881	2.0943	3.7287	2.4156	3.7210		2.4200	3.0753
H9	4.5733	3.4732	2.1045	1.0838	4.2017	4.7065	5.5506	2.4200		1.8484
H10	4.1330	2.8082	2.1205	1.0833	2.7450	4.6829	4.8744	3.0753	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.128	C1	C2	Cl5	118.702
C2	C1	H6	119.740	C2	C1	H7	122.467
C2	C3	C4	127.323	C2	C3	H8	113.334
C3	C2	Cl5	117.170	C3	C4	H9	120.663
C3	C4	H10	122.280	C4	C3	H8	119.344
H6	C1	H7	117.793	H9	C4	H10	117.057

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

using model chemistry: B3LYP/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	-0.383
2	C	-0.085
3	C	-0.149
4	C	-0.416
5	Cl	-0.083
6	H	0.223
7	H	0.237
8	H	0.205
9	H	0.214
10	H	0.237

	x	y	z	Total
	1.386	1.004	0.000	1.711
CHELPG
AIM
ESP

	x	y	z
x	9.462	-1.440	0.000
y	-1.440	12.071	0.000
z	0.000	0.000	3.641

<r²>	154.615
(<r²>)^1/2	12.434

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

using model chemistry: B3LYP/6-311G*

States and conformations

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