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	hartrees
Energy at 0K	-615.487652
Energy at 298.15K
HF Energy	-615.487652
Nuclear repulsion energy	197.083865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3155	1.45
2	A'	3275	3144	3.96
3	A'	3185	3058	4.91
4	A'	3184	3057	0.28
5	A'	3172	3046	3.72
6	A'	1713	1644	5.35
7	A'	1656	1590	44.24
8	A'	1454	1396	0.95
9	A'	1408	1352	6.11
10	A'	1317	1265	0.05
11	A'	1243	1193	57.13
12	A'	1035	994	8.14
13	A'	907	871	9.80
14	A'	642	616	26.40
15	A'	527	506	1.41
16	A'	391	376	1.30
17	A'	244	235	0.15
18	A"	1005	965	20.46
19	A"	951	913	49.18
20	A"	901	865	55.47
21	A"	758	728	1.07
22	A"	665	639	0.00
23	A"	419	402	10.62
24	A"	150	144	0.51

Atom	x (Å)	y (Å)
C1	-0.310	1.886
C2	0.000	0.582
C3	1.369	0.075
C4	1.752	-1.208
Cl5	-1.293	-0.602
H6	0.486	2.624
H7	-1.335	2.236
H8	2.123	0.861
H9	2.805	-1.468
H10	1.034	-2.022

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3399	2.4691	3.7176	2.6752	1.0858	1.0833	2.6393	4.5775	4.1320
C2	1.3399		1.4596	2.5046	1.7533	2.0991	2.1256	2.1407	3.4748	2.8016
C3	2.4691	1.4596		1.3386	2.7462	2.6977	3.4613	1.0892	2.1085	2.1231
C4	3.7176	2.5046	1.3386		3.1043	4.0356	4.6249	2.1017	1.0851	1.0854
Cl5	2.6752	1.7533	2.7462	3.1043		3.6844	2.8390	3.7156	4.1886	2.7255
H6	1.0858	2.0991	2.6977	4.0356	3.6844		1.8618	2.4055	4.7040	4.6781
H7	1.0833	2.1256	3.4613	4.6249	2.8390	1.8618		3.7208	5.5557	4.8726
H8	2.6393	2.1407	1.0892	2.1017	3.7156	2.4055	3.7208		2.4274	3.0814
H9	4.5775	3.4748	2.1085	1.0851	4.1886	4.7040	5.5557	2.4274		1.8557
H10	4.1320	2.8016	2.1231	1.0854	2.7255	4.6781	4.8726	3.0814	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.706	C1	C2	Cl5	119.127
C2	C1	H6	119.485	C2	C1	H7	122.255
C2	C3	C4	126.977	C2	C3	H8	113.463
C3	C2	Cl5	117.167	C3	C4	H9	120.539
C3	C4	H10	121.943	C4	C3	H8	119.560
H6	C1	H7	118.259	H9	C4	H10	117.518

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

using model chemistry: B3PW91/6-31+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	-0.530
2	C	0.156
3	C	-0.166
4	C	-0.459
5	Cl	0.165
6	H	0.165
7	H	0.178
8	H	0.157
9	H	0.161
10	H	0.173

	x	y	z	Total
	1.285	0.936	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	9.718	-1.672	0.000
y	-1.672	12.765	0.000
z	0.000	0.000	5.405

<r²>	153.854
(<r²>)^1/2	12.404

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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