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	hartrees
Energy at 0K	-615.507943
Energy at 298.15K
HF Energy	-615.507943
Nuclear repulsion energy	194.684242

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'	3190	3174	2.80	79.27	0.73	0.84
2	A'	3180	3163	6.30	78.57	0.66	0.80
3	A'	3094	3078	3.94	208.44	0.14	0.24
4	A'	3093	3077	2.30	78.62	0.20	0.34
5	A'	3073	3057	6.83	50.04	0.54	0.70
6	A'	1631	1623	4.95	320.32	0.23	0.37
7	A'	1584	1576	43.83	31.53	0.27	0.42
8	A'	1421	1413	0.62	78.00	0.38	0.55
9	A'	1373	1365	2.71	6.81	0.38	0.55
10	A'	1288	1281	0.05	47.05	0.27	0.42
11	A'	1190	1184	56.88	11.24	0.53	0.69
12	A'	1012	1006	7.35	4.84	0.59	0.74
13	A'	874	870	11.97	1.09	0.71	0.83
14	A'	594	591	29.52	18.59	0.08	0.15
15	A'	505	503	4.86	7.00	0.67	0.80
16	A'	380	378	1.05	5.12	0.75	0.86
17	A'	237	236	0.16	3.60	0.68	0.81
18	A"	968	963	20.33	0.41	0.75	0.86
19	A"	905	900	39.83	8.28	0.75	0.86
20	A"	851	846	49.27	7.33	0.75	0.86
21	A"	728	724	1.02	2.69	0.75	0.86
22	A"	637	633	0.00	0.13	0.75	0.86
23	A"	406	404	10.20	0.17	0.75	0.86
24	A"	154	153	0.52	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.343	1.901
C2	0.000	0.593
C3	1.381	0.100
C4	1.797	-1.186
Cl5	-1.303	-0.636
H6	0.441	2.662
H7	-1.380	2.234
H8	2.126	0.905
H9	2.863	-1.424
H10	1.095	-2.022

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3527	2.4933	3.7566	2.7126	1.0928	1.0896	2.6619	4.6190	4.1784
C2	1.3527		1.4666	2.5287	1.7910	2.1160	2.1445	2.1486	3.5020	2.8347
C3	2.4933	1.4666		1.3519	2.7838	2.7289	3.4900	1.0964	2.1258	2.1414
C4	3.7566	2.5287	1.3519		3.1491	4.0802	4.6684	2.1171	1.0917	1.0916
Cl5	2.7126	1.7910	2.7838	3.1491		3.7310	2.8706	3.7595	4.2401	2.7703
H6	1.0928	2.1160	2.7289	4.0802	3.7310		1.8715	2.4338	4.7501	4.7295
H7	1.0896	2.1445	3.4900	4.6684	2.8706	1.8715		3.7494	5.6024	4.9234
H8	2.6619	2.1486	1.0964	2.1171	3.7595	2.4338	3.7494		2.4436	3.1034
H9	4.6190	3.5020	2.1258	1.0917	4.2401	4.7501	5.6024	2.4436		1.8658
H10	4.1784	2.8347	2.1414	1.0916	2.7703	4.7295	4.9234	3.1034	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.307	C1	C2	Cl5	118.618
C2	C1	H6	119.450	C2	C1	H7	122.464
C2	C3	C4	127.536	C2	C3	H8	113.132
C3	C2	Cl5	117.075	C3	C4	H9	120.523
C3	C4	H10	122.053	C4	C3	H8	119.332
H6	C1	H7	118.086	H9	C4	H10	117.424

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

using model chemistry: BLYP/6-31+G**

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	-0.508
2	C	0.208
3	C	-0.010
4	C	-0.474
5	Cl	0.090
6	H	0.140
7	H	0.151
8	H	0.121
9	H	0.134
10	H	0.149

	x	y	z	Total
	1.300	0.973	0.000	1.624
CHELPG
AIM
ESP

	x	y	z
x	10.650	-1.834	0.000
y	-1.834	13.367	0.000
z	0.000	0.000	5.822

<r²>	157.662
(<r²>)^1/2	12.556

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

using model chemistry: BLYP/6-31+G**

States and conformations

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