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	hartrees
Energy at 0K	-614.614894
Energy at 298.15K
HF Energy	-613.851697
Nuclear repulsion energy	195.487192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3281	3147
2	A'	3276	3142
3	A'	3183	3052
4	A'	3173	3043
5	A'	3168	3038
6	A'	1690	1621
7	A'	1631	1564
8	A'	1447	1388
9	A'	1396	1339
10	A'	1300	1246
11	A'	1247	1196
12	A'	1029	987
13	A'	908	871
14	A'	638	612
15	A'	518	497
16	A'	380	365
17	A'	243	234
18	A"	985	945
19	A"	911	873
20	A"	867	831
21	A"	735	704
22	A"	654	627
23	A"	407	390
24	A"	142	136

Atom	x (Å)	y (Å)
C1	-0.303	1.905
C2	0.000	0.584
C3	1.384	0.072
C4	1.754	-1.232
Cl5	-1.303	-0.599
H6	0.508	2.642
H7	-1.338	2.261
H8	2.151	0.858
H9	2.814	-1.507
H10	1.013	-2.039

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3558	2.4916	3.7515	2.6970	1.0964	1.0941	2.6686	4.6220	4.1580
C2	1.3558		1.4753	2.5244	1.7602	2.1203	2.1456	2.1686	3.5059	2.8115
C3	2.4916	1.4753		1.3552	2.7692	2.7156	3.4929	1.0991	2.1305	2.1429
C4	3.7515	2.5244	1.3552		3.1214	4.0696	4.6648	2.1277	1.0958	1.0955
Cl5	2.6970	1.7602	2.7692	3.1214		3.7136	2.8609	3.7493	4.2162	2.7266
H6	1.0964	2.1203	2.7156	4.0696	3.7136		1.8853	2.4253	4.7469	4.7083
H7	1.0941	2.1456	3.4929	4.6648	2.8609	1.8853		3.7607	5.6071	4.9006
H8	2.6686	2.1686	1.0991	2.1277	3.7493	2.4253	3.7607		2.4562	3.1128
H9	4.6220	3.5059	2.1305	1.0958	4.2162	4.7469	5.6071	2.4562		1.8787
H10	4.1580	2.8115	2.1429	1.0955	2.7266	4.7083	4.9006	3.1128	1.8787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.244	C1	C2	Cl5	119.316
C2	C1	H6	119.310	C2	C1	H7	121.911
C2	C3	C4	126.161	C2	C3	H8	113.990
C3	C2	Cl5	117.440	C3	C4	H9	120.367
C3	C4	H10	121.594	C4	C3	H8	119.849
H6	C1	H7	118.779	H9	C4	H10	118.039

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

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

States and conformations

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