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	hartrees
Energy at 0K	-615.473554
Energy at 298.15K
HF Energy	-615.473554
Nuclear repulsion energy	197.124805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3148	1.96
2	A'	3279	3137	5.51
3	A'	3194	3056	4.57
4	A'	3193	3055	0.66
5	A'	3176	3038	5.26
6	A'	1729	1654	4.25
7	A'	1673	1600	32.54
8	A'	1471	1407	0.88
9	A'	1424	1363	6.07
10	A'	1330	1273	0.20
11	A'	1253	1198	53.16
12	A'	1044	999	8.11
13	A'	913	874	9.06
14	A'	642	615	25.96
15	A'	528	505	1.38
16	A'	391	374	1.51
17	A'	246	235	0.13
18	A"	1013	969	19.51
19	A"	947	906	40.35
20	A"	898	859	54.14
21	A"	763	730	0.65
22	A"	669	640	0.17
23	A"	419	401	5.96
24	A"	151	144	0.28

Atom	x (Å)	y (Å)
C1	-0.313	1.883
C2	0.000	0.582
C3	1.369	0.077
C4	1.754	-1.203
Cl5	-1.292	-0.605
H6	0.479	2.626
H7	-1.339	2.233
H8	2.121	0.866
H9	2.808	-1.464
H10	1.039	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3382	2.4679	3.7144	2.6736	1.0863	1.0838	2.6381	4.5767	4.1304
C2	1.3382		1.4590	2.5025	1.7545	2.0995	2.1258	2.1397	3.4744	2.8015
C3	2.4679	1.4590		1.3367	2.7469	2.6998	3.4612	1.0896	2.1088	2.1228
C4	3.7144	2.5025	1.3367		3.1041	4.0357	4.6230	2.1008	1.0857	1.0857
Cl5	2.6736	1.7545	2.7469	3.1041		3.6847	2.8385	3.7162	4.1888	2.7266
H6	1.0863	2.0995	2.6998	4.0357	3.6847		1.8600	2.4072	4.7070	4.6795
H7	1.0838	2.1258	3.4612	4.6230	2.8385	1.8600		3.7202	5.5558	4.8725
H8	2.6381	2.1397	1.0896	2.1008	3.7162	2.4072	3.7202		2.4294	3.0816
H9	4.5767	3.4744	2.1088	1.0857	4.1888	4.7070	5.5558	2.4294		1.8539
H10	4.1304	2.8015	2.1228	1.0857	2.7266	4.6795	4.8725	3.0816	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.785	C1	C2	Cl5	119.036
C2	C1	H6	119.623	C2	C1	H7	122.385
C2	C3	C4	126.991	C2	C3	H8	113.395
C3	C2	Cl5	117.179	C3	C4	H9	120.692
C3	C4	H10	122.054	C4	C3	H8	119.614
H6	C1	H7	117.992	H9	C4	H10	117.253

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

using model chemistry: B3PW91/6-31G*

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	-0.405
2	C	-0.031
3	C	-0.097
4	C	-0.393
5	Cl	-0.008
6	H	0.188
7	H	0.197
8	H	0.175
9	H	0.177
10	H	0.195

	x	y	z	Total
	1.316	0.943	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	8.921	-1.427	0.000
y	-1.427	11.524	0.000
z	0.000	0.000	3.035

<r²>	153.305
(<r²>)^1/2	12.382

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

using model chemistry: B3PW91/6-31G*

States and conformations

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