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	hartrees
Energy at 0K	-614.735038
Energy at 298.15K
HF Energy	-613.893608
Nuclear repulsion energy	197.062817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3124	2.92
2	A'	3292	3119	5.08
3	A'	3206	3037	5.74
4	A'	3199	3031	2.04
5	A'	3191	3024	3.04
6	A'	1733	1642	6.05
7	A'	1671	1584	29.21
8	A'	1488	1410	0.43
9	A'	1440	1365	4.12
10	A'	1342	1272	0.26
11	A'	1269	1202	43.41
12	A'	1058	1002	4.22
13	A'	919	871	8.36
14	A'	649	615	18.35
15	A'	532	504	1.15
16	A'	396	375	1.29
17	A'	250	237	0.08
18	A"	976	925	29.11
19	A"	831	787	35.51
20	A"	805	763	37.99
21	A"	694	658	0.25
22	A"	598	567	0.85
23	A"	380	360	5.91
24	A"	82	78	0.11

Atom	x (Å)	y (Å)
C1	-0.301	1.882
C2	0.000	0.583
C3	1.376	0.076
C4	1.750	-1.205
Cl5	-1.299	-0.602
H6	0.495	2.615
H7	-1.321	2.236
H8	2.130	0.856
H9	2.798	-1.469
H10	1.033	-2.013

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3335	2.4646	3.7061	2.6773	1.0815	1.0793	2.6385	4.5641	4.1168
C2	1.3335		1.4664	2.5018	1.7585	2.0910	2.1157	2.1472	3.4697	2.7936
C3	2.4646	1.4664		1.3342	2.7595	2.6875	3.4550	1.0848	2.0995	2.1166
C4	3.7061	2.5018	1.3342		3.1079	4.0206	4.6117	2.0955	1.0808	1.0803
Cl5	2.6773	1.7585	2.7595	3.1079		3.6832	2.8384	3.7260	4.1877	2.7251
H6	1.0815	2.0910	2.6875	4.0206	3.6832		1.8542	2.4016	4.6883	4.6587
H7	1.0793	2.1157	3.4550	4.6117	2.8384	1.8542		3.7162	5.5396	4.8569
H8	2.6385	2.1472	1.0848	2.0955	3.7260	2.4016	3.7162		2.4187	3.0713
H9	4.5641	3.4697	2.0995	1.0808	4.1877	4.6883	5.5396	2.4187		1.8473
H10	4.1168	2.7936	2.1166	1.0803	2.7251	4.6587	4.8569	3.0713	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.279	C1	C2	Cl5	119.335
C2	C1	H6	119.601	C2	C1	H7	122.187
C2	C3	C4	126.516	C2	C3	H8	113.791
C3	C2	Cl5	117.386	C3	C4	H9	120.408
C3	C4	H10	122.120	C4	C3	H8	119.693
H6	C1	H7	118.211	H9	C4	H10	117.472

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

using model chemistry: CCSD=FULL/TZVP

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

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