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	hartrees
Energy at 0K	-615.671221
Energy at 298.15K
HF Energy	-615.671221
Nuclear repulsion energy	196.811528

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'	3256	3143	1.48	68.57	0.73	0.84
2	A'	3246	3134	4.06	68.48	0.66	0.80
3	A'	3161	3052	4.29	252.61	0.13	0.24
4	A'	3160	3051	0.66	20.88	0.34	0.51
5	A'	3146	3037	4.00	31.18	0.66	0.79
6	A'	1698	1640	5.43	311.31	0.25	0.39
7	A'	1648	1591	43.72	18.91	0.27	0.42
8	A'	1460	1409	1.03	62.94	0.37	0.54
9	A'	1413	1365	5.68	5.51	0.37	0.54
10	A'	1329	1283	0.08	40.06	0.30	0.46
11	A'	1232	1189	53.78	14.16	0.45	0.62
12	A'	1044	1008	7.51	5.21	0.54	0.70
13	A'	900	868	11.01	1.14	0.64	0.78
14	A'	623	602	26.71	14.81	0.13	0.22
15	A'	525	507	3.48	6.50	0.64	0.78
16	A'	393	380	1.31	4.83	0.75	0.86
17	A'	245	237	0.14	3.28	0.69	0.82
18	A"	1010	975	17.24	1.99	0.75	0.86
19	A"	960	927	44.10	4.33	0.75	0.86
20	A"	910	879	46.92	3.72	0.75	0.86
21	A"	759	733	0.69	7.50	0.75	0.86
22	A"	669	645	0.01	0.90	0.75	0.86
23	A"	420	405	9.98	0.66	0.75	0.86
24	A"	151	146	0.33	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.332	1.879
C2	0.000	0.589
C3	1.372	0.096
C4	1.772	-1.175
Cl5	-1.292	-0.626
H6	0.448	2.630
H7	-1.359	2.213
H8	2.113	0.890
H9	2.826	-1.420
H10	1.069	-1.997

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3320	2.4658	3.7079	2.6828	1.0828	1.0800	2.6369	4.5663	4.1213
C2	1.3320		1.4576	2.4998	1.7736	2.0901	2.1173	2.1343	3.4669	2.7982
C3	2.4658	1.4576		1.3321	2.7601	2.6973	3.4548	1.0863	2.1005	2.1148
C4	3.7079	2.4998	1.3321		3.1129	4.0286	4.6124	2.0926	1.0819	1.0817
Cl5	2.6828	1.7736	2.7601	3.1129		3.6922	2.8396	3.7275	4.1938	2.7307
H6	1.0828	2.0901	2.6973	4.0286	3.6922		1.8543	2.4083	4.6965	4.6688
H7	1.0800	2.1173	3.4548	4.6124	2.8396	1.8543		3.7150	5.5412	4.8598
H8	2.6369	2.1343	1.0863	2.0926	3.7275	2.4083	3.7150		2.4175	3.0700
H9	4.5663	3.4669	2.1005	1.0819	4.1938	4.6965	5.5412	2.4175		1.8487
H10	4.1213	2.7982	2.1148	1.0817	2.7307	4.6688	4.8598	3.0700	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.176	C1	C2	Cl5	118.817
C2	C1	H6	119.528	C2	C1	H7	122.422
C2	C3	C4	127.246	C2	C3	H8	113.266
C3	C2	Cl5	117.008	C3	C4	H9	120.596
C3	C4	H10	122.010	C4	C3	H8	119.489
H6	C1	H7	118.050	H9	C4	H10	117.395

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

using model chemistry: B3LYP/TZVP

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	-0.212
2	C	-0.038
3	C	-0.056
4	C	-0.247
5	Cl	-0.095
6	H	0.128
7	H	0.136
8	H	0.131
9	H	0.120
10	H	0.133

	x	y	z	Total
	1.273	0.966	0.000	1.598
CHELPG
AIM
ESP

	x	y	z
x	9.657	-1.655	0.000
y	-1.655	12.602	0.000
z	0.000	0.000	4.969

<r²>	154.415
(<r²>)^1/2	12.426

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

using model chemistry: B3LYP/TZVP

States and conformations

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