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	hartrees
Energy at 0K	-615.422113
Energy at 298.15K
HF Energy	-615.422113
Nuclear repulsion energy	194.706005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	3165	1.92
2	A'	3292	3153	6.80
3	A'	3199	3064	4.30
4	A'	3196	3061	2.45
5	A'	3175	3041	5.15
6	A'	1736	1662	7.44
7	A'	1677	1606	31.82
8	A'	1495	1432	1.05
9	A'	1448	1387	8.83
10	A'	1358	1300	0.65
11	A'	1259	1205	57.01
12	A'	1066	1021	12.39
13	A'	920	881	8.26
14	A'	607	582	28.08
15	A'	523	501	6.60
16	A'	389	372	1.14
17	A'	245	235	0.29
18	A"	1031	987	15.48
19	A"	992	950	72.10
20	A"	952	912	64.82
21	A"	772	739	0.33
22	A"	672	644	0.20
23	A"	422	404	8.59
24	A"	150	144	0.36

Atom	x (Å)	y (Å)
C1	-0.401	1.886
C2	0.000	0.610
C3	1.382	0.157
C4	1.820	-1.110
Cl5	-1.284	-0.694
H6	0.338	2.682
H7	-1.446	2.169
H8	2.101	0.976
H9	2.882	-1.331
H10	1.140	-1.955

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3380	2.4844	3.7304	2.7270	1.0860	1.0821	2.6628	4.5972	4.1391
C2	1.3380		1.4544	2.5045	1.8297	2.0994	2.1265	2.1324	3.4749	2.8069
C3	2.4844	1.4544		1.3407	2.7980	2.7326	3.4709	1.0896	2.1129	2.1256
C4	3.7304	2.5045	1.3407		3.1317	4.0717	4.6285	2.1046	1.0845	1.0846
Cl5	2.7270	1.8297	2.7980	3.1317		3.7451	2.8679	3.7738	4.2141	2.7320
H6	1.0860	2.0994	2.7326	4.0717	3.7451		1.8558	2.4535	4.7517	4.7058
H7	1.0821	2.1265	3.4709	4.6285	2.8679	1.8558		3.7421	5.5664	4.8679
H8	2.6628	2.1324	1.0896	2.1046	3.7738	2.4535	3.7421		2.4356	3.0841
H9	4.5972	3.4749	2.1129	1.0845	4.2141	4.7517	5.5664	2.4356		1.8504
H10	4.1391	2.8069	2.1256	1.0846	2.7320	4.7058	4.8679	3.0841	1.8504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.613	C1	C2	Cl5	117.995
C2	C1	H6	119.647	C2	C1	H7	122.619
C2	C3	C4	127.239	C2	C3	H8	113.120
C3	C2	Cl5	116.392	C3	C4	H9	120.841
C3	C4	H10	122.072	C4	C3	H8	119.641
H6	C1	H7	117.734	H9	C4	H10	117.087

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	-0.345
2	C	-0.189
3	C	-0.080
4	C	-0.354
5	Cl	0.065
6	H	0.181
7	H	0.190
8	H	0.177
9	H	0.165
10	H	0.189

	x	y	z	Total
	1.622	1.320	0.000	2.091
CHELPG
AIM
ESP

	x	y	z
x	8.941	-1.439	0.000
y	-1.439	11.386	0.000
z	0.000	0.000	2.527

<r²>	156.499
(<r²>)^1/2	12.510

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-)