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	hartrees
Energy at 0K	-614.641928
Energy at 298.15K
HF Energy	-613.859359
Nuclear repulsion energy	195.163534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3261	3138
2	A'	3253	3131
3	A'	3163	3044
4	A'	3154	3035
5	A'	3149	3031
6	A'	1672	1609
7	A'	1615	1554
8	A'	1442	1388
9	A'	1390	1338
10	A'	1296	1247
11	A'	1231	1185
12	A'	1020	982
13	A'	900	867
14	A'	629	606
15	A'	514	495
16	A'	380	366
17	A'	243	234
18	A"	971	935
19	A"	920	885
20	A"	880	847
21	A"	729	702
22	A"	648	624
23	A"	401	386
24	A"	147	141

Atom	x (Å)	y (Å)
C1	-0.317	1.909
C2	0.000	0.589
C3	1.386	0.081
C4	1.759	-1.225
Cl5	-1.300	-0.610
H6	0.488	2.652
H7	-1.354	2.255
H8	2.151	0.870
H9	2.820	-1.498
H10	1.021	-2.033

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3576	2.4979	3.7589	2.7037	1.0959	1.0936	2.6775	4.6310	4.1630
C2	1.3576		1.4759	2.5266	1.7681	2.1205	2.1474	2.1692	3.5080	2.8138
C3	2.4979	1.4759		1.3582	2.7731	2.7233	3.4978	1.0989	2.1332	2.1458
C4	3.7589	2.5266	1.3582		3.1203	4.0801	4.6695	2.1311	1.0951	1.0951
Cl5	2.7037	1.7681	2.7731	3.1203		3.7200	2.8658	3.7546	4.2142	2.7224
H6	1.0959	2.1205	2.7233	4.0801	3.7200		1.8846	2.4374	4.7606	4.7158
H7	1.0936	2.1474	3.4978	4.6695	2.8658	1.8846		3.7689	5.6134	4.9024
H8	2.6775	2.1692	1.0989	2.1311	3.7546	2.4374	3.7689		2.4609	3.1156
H9	4.6310	3.5080	2.1332	1.0951	4.2142	4.7606	5.6134	2.4609		1.8768
H10	4.1630	2.8138	2.1458	1.0951	2.7224	4.7158	4.9024	3.1156	1.8768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.614	C1	C2	Cl5	119.182
C2	C1	H6	119.224	C2	C1	H7	121.974
C2	C3	C4	126.074	C2	C3	H8	114.006
C3	C2	Cl5	117.204	C3	C4	H9	120.422
C3	C4	H10	121.637	C4	C3	H8	119.920
H6	C1	H7	118.802	H9	C4	H10	117.941

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

using model chemistry: CCSD(T)/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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All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

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