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	hartrees
Energy at 0K	-615.461022
Energy at 298.15K
HF Energy	-615.461022
Nuclear repulsion energy	194.935248

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'	3311	3311	2.03	70.23	0.73	0.85
2	A'	3300	3300	6.82	67.89	0.65	0.79
3	A'	3209	3209	6.18	181.32	0.13	0.22
4	A'	3206	3206	1.50	59.81	0.17	0.29
5	A'	3190	3190	4.21	28.06	0.70	0.83
6	A'	1769	1769	9.71	267.86	0.28	0.44
7	A'	1703	1703	29.85	1.53	0.51	0.67
8	A'	1501	1501	0.41	57.53	0.42	0.60
9	A'	1459	1459	10.90	1.96	0.42	0.59
10	A'	1370	1370	1.16	30.98	0.36	0.53
11	A'	1271	1271	54.04	12.12	0.38	0.55
12	A'	1074	1074	11.27	4.75	0.64	0.78
13	A'	924	924	8.91	0.75	0.38	0.56
14	A'	622	622	27.46	16.00	0.16	0.28
15	A'	525	525	3.77	5.93	0.75	0.86
16	A'	398	398	1.19	4.64	0.75	0.86
17	A'	236	236	0.35	2.92	0.70	0.82
18	A"	1049	1049	7.05	4.93	0.75	0.86
19	A"	1015	1015	88.34	1.27	0.75	0.86
20	A"	985	985	61.28	3.75	0.75	0.86
21	A"	781	781	0.37	20.81	0.75	0.86
22	A"	685	685	0.27	2.44	0.75	0.86
23	A"	424	424	8.74	4.97	0.75	0.86
24	A"	139	139	0.32	3.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.385	1.885
C2	0.000	0.609
C3	1.386	0.144
C4	1.810	-1.123
Cl5	-1.289	-0.682
H6	0.363	2.671
H7	-1.426	2.179
H8	2.110	0.957
H9	2.869	-1.352
H10	1.123	-1.961

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3333	2.4831	3.7236	2.7212	1.0852	1.0817	2.6616	4.5901	4.1316
C2	1.3333		1.4617	2.5049	1.8235	2.0944	2.1213	2.1385	3.4753	2.8047
C3	2.4831	1.4617		1.3363	2.7994	2.7259	3.4708	1.0884	2.1071	2.1222
C4	3.7236	2.5049	1.3363		3.1302	4.0605	4.6232	2.1015	1.0837	1.0842
Cl5	2.7212	1.8235	2.7994	3.1302		3.7377	2.8642	3.7731	4.2118	2.7305
H6	1.0852	2.0944	2.7259	4.0605	3.7377		1.8553	2.4470	4.7400	4.6946
H7	1.0817	2.1213	3.4708	4.6232	2.8642	1.8553		3.7407	5.5604	4.8624
H8	2.6616	2.1385	1.0884	2.1015	3.7731	2.4470	3.7407		2.4311	3.0810
H9	4.5901	3.4753	2.1071	1.0837	4.2118	4.7400	5.5604	2.4311		1.8494
H10	4.1316	2.8047	2.1222	1.0842	2.7305	4.6946	4.8624	3.0810	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.287	C1	C2	Cl5	118.259
C2	C1	H6	119.647	C2	C1	H7	122.557
C2	C3	C4	127.022	C2	C3	H8	113.170
C3	C2	Cl5	116.454	C3	C4	H9	120.730
C3	C4	H10	122.169	C4	C3	H8	119.808
H6	C1	H7	117.796	H9	C4	H10	117.101

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

using model chemistry: wB97X-D/6-31G

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	-0.349
2	C	-0.185
3	C	-0.084
4	C	-0.354
5	Cl	0.063
6	H	0.183
7	H	0.192
8	H	0.179
9	H	0.166
10	H	0.189

	x	y	z	Total
	1.652	1.343	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	8.628	-1.338	0.000
y	-1.338	11.349	0.000
z	0.000	0.000	2.502

<r²>	156.248
(<r²>)^1/2	12.500

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

using model chemistry: wB97X-D/6-31G

States and conformations

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