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	hartrees
Energy at 0K	-614.642422
Energy at 298.15K
HF Energy	-613.859321
Nuclear repulsion energy	195.140086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3260	3187
2	A'	3252	3180
3	A'	3162	3092
4	A'	3153	3083
5	A'	3148	3079
6	A'	1671	1634
7	A'	1614	1578
8	A'	1442	1410
9	A'	1390	1359
10	A'	1296	1267
11	A'	1230	1203
12	A'	1020	997
13	A'	900	880
14	A'	628	615
15	A'	514	502
16	A'	379	371
17	A'	243	238
18	A"	971	950
19	A"	919	899
20	A"	879	860
21	A"	729	713
22	A"	648	633
23	A"	400	391
24	A"	147	143

Atom	x (Å)	y (Å)
C1	-0.317	1.909
C2	0.000	0.589
C3	1.386	0.081
C4	1.760	-1.224
Cl5	-1.300	-0.610
H6	0.488	2.653
H7	-1.355	2.255
H8	2.151	0.871
H9	2.820	-1.498
H10	1.021	-2.033

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3577	2.4983	3.7594	2.7041	1.0959	1.0937	2.6779	4.6316	4.1634
C2	1.3577		1.4760	2.5268	1.7685	2.1206	2.1476	2.1693	3.5083	2.8140
C3	2.4983	1.4760		1.3584	2.7734	2.7236	3.4982	1.0990	2.1334	2.1460
C4	3.7594	2.5268	1.3584		3.1205	4.0805	4.6700	2.1313	1.0952	1.0952
Cl5	2.7041	1.7685	2.7734	3.1205		3.7205	2.8662	3.7550	4.2145	2.7224
H6	1.0959	2.1206	2.7236	4.0805	3.7205		1.8848	2.4377	4.7611	4.7162
H7	1.0937	2.1476	3.4982	4.6700	2.8662	1.8848		3.7693	5.6140	4.9028
H8	2.6779	2.1693	1.0990	2.1313	3.7550	2.4377	3.7693		2.4612	3.1159
H9	4.6316	3.5083	2.1334	1.0952	4.2145	4.7611	5.6140	2.4612		1.8770
H10	4.1634	2.8140	2.1460	1.0952	2.7224	4.7162	4.9028	3.1159	1.8770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.627	C1	C2	Cl5	119.178
C2	C1	H6	119.211	C2	C1	H7	121.977
C2	C3	C4	126.077	C2	C3	H8	114.001
C3	C2	Cl5	117.194	C3	C4	H9	120.423
C3	C4	H10	121.634	C4	C3	H8	119.922
H6	C1	H7	118.813	H9	C4	H10	117.943

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

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

States and conformations

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