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	hartrees
Energy at 0K	-614.613913
Energy at 298.15K
HF Energy	-613.832345
Nuclear repulsion energy	196.542275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3319	3319
2	A'	3314	3314
3	A'	3221	3221
4	A'	3215	3215
5	A'	3206	3206
6	A'	1702	1702
7	A'	1647	1647
8	A'	1487	1487
9	A'	1430	1430
10	A'	1334	1334
11	A'	1268	1268
12	A'	1054	1054
13	A'	921	921
14	A'	644	644
15	A'	528	528
16	A'	390	390
17	A'	246	246
18	A"	983	983
19	A"	893	893
20	A"	854	854
21	A"	718	718
22	A"	637	637
23	A"	371	371
24	A"	109	109

Atom	x (Å)	y (Å)
C1	-0.297	1.895
C2	0.000	0.580
C3	1.376	0.070
C4	1.748	-1.226
Cl5	-1.300	-0.595
H6	0.505	2.623
H7	-1.316	2.254
H8	2.135	0.846
H9	2.795	-1.495
H10	1.023	-2.029

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3481	2.4759	3.7312	2.6852	1.0825	1.0803	2.6486	4.5887	4.1403
C2	1.3481		1.4676	2.5133	1.7529	2.1041	2.1289	2.1517	3.4816	2.8027
C3	2.4759	1.4676		1.3480	2.7576	2.6976	3.4664	1.0860	2.1128	2.1281
C4	3.7312	2.5133	1.3480		3.1125	4.0446	4.6362	2.1082	1.0816	1.0814
Cl5	2.6852	1.7529	2.7576	3.1125		3.6899	2.8493	3.7257	4.1932	2.7302
H6	1.0825	2.1041	2.6976	4.0446	3.6899		1.8576	2.4114	4.7123	4.6806
H7	1.0803	2.1289	3.4664	4.6362	2.8493	1.8576		3.7271	5.5639	4.8799
H8	2.6486	2.1517	1.0860	2.1082	3.7257	2.4114	3.7271		2.4328	3.0827
H9	4.5887	3.4816	2.1128	1.0816	4.1932	4.7123	5.5639	2.4328		1.8506
H10	4.1403	2.8027	2.1281	1.0814	2.7302	4.6806	4.8799	3.0827	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.070	C1	C2	Cl5	119.402
C2	C1	H6	119.517	C2	C1	H7	122.103
C2	C3	C4	126.361	C2	C3	H8	114.005
C3	C2	Cl5	117.528	C3	C4	H9	120.422
C3	C4	H10	121.938	C4	C3	H8	119.634
H6	C1	H7	118.379	H9	C4	H10	117.640

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

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