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	hartrees
Energy at 0K	-615.685753
Energy at 298.15K
HF Energy	-615.685753
Nuclear repulsion energy	197.571829

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'	3255	3255	1.49	67.96	0.73	0.85
2	A'	3245	3245	3.81	67.69	0.65	0.79
3	A'	3161	3161	4.14	265.17	0.12	0.22
4	A'	3159	3159	0.62	7.56	0.68	0.81
5	A'	3146	3146	3.76	29.42	0.71	0.83
6	A'	1696	1696	4.45	290.87	0.24	0.39
7	A'	1645	1645	43.35	22.40	0.25	0.40
8	A'	1459	1459	1.12	60.36	0.37	0.54
9	A'	1411	1411	5.43	5.81	0.36	0.53
10	A'	1327	1327	0.11	40.70	0.29	0.45
11	A'	1237	1237	46.53	12.46	0.47	0.64
12	A'	1046	1046	4.98	5.13	0.49	0.66
13	A'	903	903	10.92	0.83	0.73	0.85
14	A'	630	630	23.50	14.42	0.09	0.17
15	A'	527	527	2.65	6.58	0.56	0.72
16	A'	392	392	1.62	3.81	0.75	0.86
17	A'	245	245	0.14	2.74	0.68	0.81
18	A"	1015	1015	14.59	1.67	0.75	0.86
19	A"	962	962	40.69	4.18	0.75	0.86
20	A"	916	916	43.76	3.70	0.75	0.86
21	A"	767	767	0.90	3.59	0.75	0.86
22	A"	673	673	0.00	0.32	0.75	0.86
23	A"	426	426	8.87	0.66	0.75	0.86
24	A"	156	156	0.32	0.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.312	1.878
C2	0.000	0.582
C3	1.367	0.078
C4	1.752	-1.196
Cl5	-1.291	-0.605
H6	0.478	2.616
H7	-1.334	2.224
H8	2.116	0.863
H9	2.801	-1.455
H10	1.038	-2.008

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3325	2.4612	3.7026	2.6691	1.0815	1.0788	2.6317	4.5604	4.1133
C2	1.3325		1.4572	2.4965	1.7541	2.0896	2.1152	2.1350	3.4636	2.7903
C3	2.4612	1.4572		1.3313	2.7446	2.6896	3.4495	1.0850	2.0992	2.1117
C4	3.7026	2.4965	1.3313		3.0998	4.0200	4.6065	2.0913	1.0807	1.0806
Cl5	2.6691	1.7541	2.7446	3.0998		3.6755	2.8298	3.7103	4.1795	2.7188
H6	1.0815	2.0896	2.6896	4.0200	3.6755		1.8534	2.3998	4.6875	4.6580
H7	1.0788	2.1152	3.4495	4.6065	2.8298	1.8534		3.7087	5.5345	4.8512
H8	2.6317	2.1350	1.0850	2.0913	3.7103	2.3998	3.7087		2.4168	3.0665
H9	4.5604	3.4636	2.0992	1.0807	4.1795	4.6875	5.5345	2.4168		1.8478
H10	4.1133	2.7903	2.1117	1.0806	2.7188	4.6580	4.8512	3.0665	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.772	C1	C2	Cl5	119.077
C2	C1	H6	119.553	C2	C1	H7	122.266
C2	C3	C4	127.038	C2	C3	H8	113.432
C3	C2	Cl5	117.151	C3	C4	H9	120.635
C3	C4	H10	121.864	C4	C3	H8	119.530
H6	C1	H7	118.180	H9	C4	H10	117.501

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.235
2	C	0.138
3	C	-0.119
4	C	-0.196
5	Cl	-0.117
6	H	0.100
7	H	0.119
8	H	0.102
9	H	0.109
10	H	0.100

	x	y	z	Total
	1.170	0.867	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	10.083	-1.622	0.000
y	-1.622	12.783	0.000
z	0.000	0.000	5.515

<r²>	153.366
(<r²>)^1/2	12.384

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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