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	hartrees
Energy at 0K	-615.302121
Energy at 298.15K
HF Energy	-615.302121
Nuclear repulsion energy	197.343361

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'	3292	3167	1.21	69.76	0.74	0.85
2	A'	3281	3157	2.93	70.87	0.62	0.77
3	A'	3186	3066	4.62	225.53	0.13	0.23
4	A'	3183	3062	0.30	39.09	0.14	0.25
5	A'	3175	3055	1.82	43.08	0.27	0.43
6	A'	1721	1656	5.54	377.48	0.22	0.36
7	A'	1662	1599	42.36	11.99	0.33	0.49
8	A'	1438	1384	1.68	54.83	0.38	0.55
9	A'	1393	1341	9.66	3.69	0.47	0.64
10	A'	1308	1258	0.25	38.28	0.25	0.41
11	A'	1244	1197	50.59	8.85	0.50	0.67
12	A'	1026	987	4.84	4.12	0.54	0.70
13	A'	908	874	8.17	0.62	0.63	0.77
14	A'	650	625	23.01	16.31	0.05	0.10
15	A'	527	507	1.34	7.37	0.44	0.61
16	A'	391	376	1.60	3.06	0.75	0.86
17	A'	246	237	0.14	2.48	0.63	0.78
18	A"	1007	969	13.44	1.01	0.75	0.86
19	A"	964	928	43.50	5.32	0.75	0.86
20	A"	915	880	41.71	6.00	0.75	0.86
21	A"	765	736	0.94	0.39	0.75	0.86
22	A"	671	646	0.01	0.14	0.75	0.86
23	A"	426	410	10.36	0.45	0.75	0.86
24	A"	161	155	0.40	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.321	1.884
C2	0.000	0.584
C3	1.368	0.082
C4	1.746	-1.202
Cl5	-1.284	-0.607
H6	0.474	2.629
H7	-1.353	2.225
H8	2.125	0.870
H9	2.802	-1.470
H10	1.017	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3389	2.4697	3.7139	2.6707	1.0898	1.0873	2.6471	4.5819	4.1186
C2	1.3389		1.4573	2.4975	1.7512	2.0996	2.1272	2.1441	3.4735	2.7875
C3	2.4697	1.4573		1.3381	2.7398	2.6997	3.4640	1.0933	2.1122	2.1225
C4	3.7139	2.4975	1.3381		3.0875	4.0367	4.6205	2.1069	1.0891	1.0896
Cl5	2.6707	1.7512	2.7398	3.0875		3.6831	2.8334	3.7151	4.1754	2.6952
H6	1.0898	2.0996	2.6997	4.0367	3.6831		1.8714	2.4118	4.7133	4.6723
H7	1.0873	2.1272	3.4640	4.6205	2.8334	1.8714		3.7323	5.5599	4.8545
H8	2.6471	2.1441	1.0933	2.1069	3.7151	2.4118	3.7323		2.4360	3.0878
H9	4.5819	3.4735	2.1122	1.0891	4.1754	4.7133	5.5599	2.4360		1.8654
H10	4.1186	2.7875	2.1225	1.0896	2.6952	4.6723	4.8545	3.0878	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.018	C1	C2	Cl5	118.999
C2	C1	H6	119.296	C2	C1	H7	122.163
C2	C3	C4	126.564	C2	C3	H8	113.647
C3	C2	Cl5	116.982	C3	C4	H9	120.624
C3	C4	H10	121.588	C4	C3	H8	119.788
H6	C1	H7	118.541	H9	C4	H10	117.788

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.612
2	C	0.460
3	C	1.524
4	C	0.179
5	Cl	-0.303
6	H	-0.447
7	H	-0.456
8	H	-0.678
9	H	-0.442
10	H	-0.450

	x	y	z	Total
	1.233	0.914	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	10.736	-1.638	0.000
y	-1.638	13.254	0.000
z	0.000	0.000	6.515

<r²>	153.362
(<r²>)^1/2	12.384

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

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