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	hartrees
Energy at 0K	-614.545195
Energy at 298.15K
HF Energy	-613.826981
Nuclear repulsion energy	196.884617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3144	4.18
2	A'	3334	3139	7.07
3	A'	3244	3054	6.04
4	A'	3239	3049	1.98
5	A'	3227	3038	4.42
6	A'	1755	1652	4.55
7	A'	1691	1592	20.85
8	A'	1504	1416	0.31
9	A'	1451	1366	3.04
10	A'	1353	1274	0.55
11	A'	1285	1210	41.43
12	A'	1067	1004	4.32
13	A'	931	877	7.50
14	A'	655	616	18.46
15	A'	535	504	1.04
16	A'	395	372	1.45
17	A'	251	236	0.08
18	A"	1013	954	22.74
19	A"	941	886	30.22
20	A"	904	851	39.80
21	A"	756	712	0.70
22	A"	672	632	0.38
23	A"	412	388	4.67
24	A"	131	124	0.18

Atom	x (Å)	y (Å)
C1	-0.293	1.889
C2	0.000	0.581
C3	1.377	0.066
C4	1.745	-1.223
Cl5	-1.301	-0.592
H6	0.506	2.617
H7	-1.310	2.250
H8	2.135	0.842
H9	2.791	-1.495
H10	1.023	-2.026

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3405	2.4718	3.7194	2.6782	1.0813	1.0792	2.6439	4.5780	4.1303
C2	1.3405		1.4696	2.5093	1.7518	2.0983	2.1219	2.1508	3.4780	2.8005
C3	2.4718	1.4696		1.3403	2.7573	2.6953	3.4622	1.0849	2.1062	2.1220
C4	3.7194	2.5093	1.3403		3.1102	4.0345	4.6251	2.1010	1.0808	1.0803
Cl5	2.6782	1.7518	2.7573	3.1102		3.6834	2.8425	3.7231	4.1900	2.7305
H6	1.0813	2.0983	2.6953	4.0345	3.6834		1.8531	2.4090	4.7037	4.6720
H7	1.0792	2.1219	3.4622	4.6251	2.8425	1.8531		3.7215	5.5533	4.8712
H8	2.6439	2.1508	1.0849	2.1010	3.7231	2.4090	3.7215		2.4269	3.0761
H9	4.5780	3.4780	2.1062	1.0808	4.1900	4.7037	5.5533	2.4269		1.8461
H10	4.1303	2.8005	2.1220	1.0803	2.7305	4.6720	4.8712	3.0761	1.8461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.125	C1	C2	Cl5	119.422
C2	C1	H6	119.712	C2	C1	H7	122.176
C2	C3	C4	126.450	C2	C3	H8	113.845
C3	C2	Cl5	117.453	C3	C4	H9	120.527
C3	C4	H10	122.116	C4	C3	H8	119.705
H6	C1	H7	118.112	H9	C4	H10	117.357

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

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