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	hartrees
Energy at 0K	-611.331444
Energy at 298.15K
HF Energy	-610.880109
Nuclear repulsion energy	196.786150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3102	2.38
2	A'	3326	3095	6.07
3	A'	3250	3024	4.22
4	A'	3244	3019	0.87
5	A'	3228	3003	2.83
6	A'	1782	1658	6.09
7	A'	1729	1609	22.68
8	A'	1562	1454	1.28
9	A'	1518	1413	5.16
10	A'	1417	1319	0.69
11	A'	1302	1211	35.66
12	A'	1128	1050	8.99
13	A'	929	865	11.57
14	A'	644	599	18.91
15	A'	554	515	3.03
16	A'	415	386	0.91
17	A'	261	243	0.24
18	A"	1057	984	21.34
19	A"	1029	957	63.41
20	A"	1004	934	52.57
21	A"	798	743	0.80
22	A"	703	655	0.64
23	A"	426	397	9.10
24	A"	127	118	0.30

Atom	x (Å)	y (Å)
C1	-0.309	1.883
C2	0.000	0.590
C3	1.384	0.078
C4	1.751	-1.202
Cl5	-1.298	-0.607
H6	0.473	2.630
H7	-1.330	2.233
H8	2.137	0.859
H9	2.795	-1.482
H10	1.032	-2.008

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3294	2.4751	3.7091	2.6791	1.0817	1.0792	2.6520	4.5777	4.1152
C2	1.3294		1.4759	2.5049	1.7656	2.0939	2.1142	2.1538	3.4788	2.7950
C3	2.4751	1.4759		1.3307	2.7680	2.7096	3.4660	1.0846	2.1027	2.1150
C4	3.7091	2.5049	1.3307		3.1060	4.0386	4.6141	2.0959	1.0809	1.0804
Cl5	2.6791	1.7656	2.7680	3.1060		3.6897	2.8408	3.7344	4.1850	2.7180
H6	1.0817	2.0939	2.7096	4.0386	3.6897		1.8462	2.4299	4.7214	4.6708
H7	1.0792	2.1142	3.4660	4.6141	2.8408	1.8462		3.7295	5.5511	4.8543
H8	2.6520	2.1538	1.0846	2.0959	3.7344	2.4299	3.7295		2.4309	3.0720
H9	4.5777	3.4788	2.1027	1.0809	4.1850	4.7214	5.5511	2.4309		1.8401
H10	4.1152	2.7950	2.1150	1.0804	2.7180	4.6708	4.8543	3.0720	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.756	C1	C2	Cl5	119.239
C2	C1	H6	120.210	C2	C1	H7	122.405
C2	C3	C4	126.302	C2	C3	H8	113.647
C3	C2	Cl5	117.005	C3	C4	H9	121.013
C3	C4	H10	122.266	C4	C3	H8	120.051
H6	C1	H7	117.386	H9	C4	H10	116.721

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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