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	hartrees
Energy at 0K	-615.558437
Energy at 298.15K
HF Energy	-615.558437
Nuclear repulsion energy	195.035168

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'	3168	3160	4.58	78.29	0.73	0.84
2	A'	3158	3150	9.86	80.96	0.67	0.80
3	A'	3077	3069	5.62	174.97	0.15	0.25
4	A'	3075	3067	4.63	98.34	0.21	0.35
5	A'	3054	3046	8.16	49.07	0.54	0.70
6	A'	1635	1631	3.73	214.82	0.27	0.43
7	A'	1588	1584	37.72	23.24	0.26	0.42
8	A'	1428	1424	0.76	57.16	0.41	0.59
9	A'	1379	1375	4.10	5.52	0.36	0.53
10	A'	1298	1294	0.05	36.13	0.32	0.48
11	A'	1193	1190	55.24	11.34	0.38	0.55
12	A'	1021	1018	7.35	5.20	0.56	0.72
13	A'	875	873	11.94	0.74	0.72	0.83
14	A'	591	590	28.96	17.36	0.15	0.26
15	A'	506	505	6.53	5.39	0.72	0.84
16	A'	383	382	0.86	4.80	0.75	0.86
17	A'	240	239	0.16	3.13	0.70	0.83
18	A"	968	966	21.41	0.87	0.75	0.86
19	A"	898	896	40.02	1.66	0.75	0.86
20	A"	845	843	50.32	1.84	0.75	0.86
21	A"	732	731	0.59	9.01	0.75	0.86
22	A"	637	635	0.00	0.79	0.75	0.86
23	A"	403	402	9.53	2.08	0.75	0.86
24	A"	151	150	0.37	2.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.353	1.892
C2	0.000	0.594
C3	1.380	0.108
C4	1.802	-1.169
Cl5	-1.300	-0.643
H6	0.420	2.662
H7	-1.392	2.217
H8	2.121	0.915
H9	2.867	-1.404
H10	1.109	-2.011

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3454	2.4872	3.7435	2.7053	1.0914	1.0880	2.6601	4.6074	4.1672
C2	1.3454		1.4630	2.5206	1.7937	2.1108	2.1381	2.1452	3.4938	2.8302
C3	2.4872	1.4630		1.3451	2.7830	2.7288	3.4827	1.0955	2.1202	2.1359
C4	3.7435	2.5206	1.3451		3.1458	4.0731	4.6542	2.1086	1.0904	1.0899
Cl5	2.7053	1.7937	2.7830	3.1458		3.7253	2.8607	3.7586	4.2353	2.7698
H6	1.0914	2.1108	2.7288	4.0731	3.7253		1.8654	2.4386	4.7455	4.7233
H7	1.0880	2.1381	3.4827	4.6542	2.8607	1.8654		3.7460	5.5893	4.9113
H8	2.6601	2.1452	1.0955	2.1086	3.7586	2.4386	3.7460		2.4358	3.0957
H9	4.6074	3.4938	2.1202	1.0904	4.2353	4.7455	5.5893	2.4358		1.8596
H10	4.1672	2.8302	2.1359	1.0899	2.7698	4.7233	4.9113	3.0957	1.8596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.604	C1	C2	Cl5	118.337
C2	C1	H6	119.681	C2	C1	H7	122.601
C2	C3	C4	127.643	C2	C3	H8	113.173
C3	C2	Cl5	117.059	C3	C4	H9	120.684
C3	C4	H10	122.258	C4	C3	H8	119.184
H6	C1	H7	117.718	H9	C4	H10	117.058

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

using model chemistry: BLYP/6-311G*

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	-0.365
2	C	-0.073
3	C	-0.126
4	C	-0.396
5	Cl	-0.083
6	H	0.209
7	H	0.223
8	H	0.189
9	H	0.200
10	H	0.222

	x	y	z	Total
	1.386	1.020	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	10.048	-1.517	0.000
y	-1.517	12.336	0.000
z	0.000	0.000	3.678

<r²>	157.001
(<r²>)^1/2	12.530

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

using model chemistry: BLYP/6-311G*

States and conformations

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