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	hartrees
Energy at 0K	-611.368533
Energy at 298.15K
HF Energy	-610.878120
Nuclear repulsion energy	195.769934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3285	3125	2.14	50.28	0.74	0.85
2	A'	3280	3120	5.21	58.06	0.68	0.81
3	A'	3194	3038	2.50	130.38	0.12	0.21
4	A'	3188	3033	1.34	67.30	0.14	0.24
5	A'	3170	3015	3.57	31.62	0.53	0.70
6	A'	1684	1602	4.17	36.70	0.34	0.51
7	A'	1640	1560	23.77	1.54	0.52	0.69
8	A'	1530	1455	1.63	40.20	0.44	0.61
9	A'	1475	1403	2.21	2.66	0.45	0.62
10	A'	1379	1312	0.48	14.41	0.38	0.55
11	A'	1265	1203	34.62	9.91	0.40	0.57
12	A'	1098	1044	9.49	3.11	0.69	0.82
13	A'	905	861	11.69	0.74	0.26	0.42
14	A'	622	592	18.51	9.56	0.15	0.26
15	A'	538	512	3.32	3.57	0.75	0.86
16	A'	402	382	0.85	2.77	0.74	0.85
17	A'	255	242	0.23	1.97	0.70	0.82
18	A"	1014	965	35.45	0.18	0.75	0.86
19	A"	959	913	41.72	0.30	0.75	0.86
20	A"	924	879	53.97	0.48	0.75	0.86
21	A"	766	729	1.06	20.53	0.75	0.86
22	A"	673	641	1.07	3.20	0.75	0.86
23	A"	407	387	7.61	5.52	0.75	0.86
24	A"	126	120	0.28	3.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.325	1.897
C2	0.000	0.592
C3	1.388	0.089
C4	1.761	-1.204
Cl5	-1.296	-0.618
H6	0.457	2.650
H7	-1.354	2.237
H8	2.144	0.873
H9	2.810	-1.482
H10	1.036	-2.011

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3447	2.4909	3.7374	2.6961	1.0862	1.0836	2.6730	4.6096	4.1377
C2	1.3447		1.4763	2.5155	1.7735	2.1084	2.1307	2.1624	3.4927	2.8013
C3	2.4909	1.4763		1.3453	2.7754	2.7256	3.4834	1.0899	2.1190	2.1284
C4	3.7374	2.5155	1.3453		3.1129	4.0689	4.6418	2.1122	1.0850	1.0849
Cl5	2.6961	1.7735	2.7754	3.1129		3.7093	2.8563	3.7496	4.1959	2.7159
H6	1.0862	2.1084	2.7256	4.0689	3.7093		1.8577	2.4502	4.7554	4.6967
H7	1.0836	2.1307	3.4834	4.6418	2.8563	1.8577		3.7546	5.5833	4.8740
H8	2.6730	2.1624	1.0899	2.1122	3.7496	2.4502	3.7546		2.4479	3.0895
H9	4.6096	3.4927	2.1190	1.0850	4.1959	4.7554	5.5833	2.4479		1.8511
H10	4.1377	2.8013	2.1284	1.0849	2.7159	4.6967	4.8740	3.0895	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.946	C1	C2	Cl5	119.046
C2	C1	H6	119.920	C2	C1	H7	122.308
C2	C3	C4	126.066	C2	C3	H8	113.993
C3	C2	Cl5	117.008	C3	C4	H9	120.984
C3	C4	H10	121.917	C4	C3	H8	119.941
H6	C1	H7	117.772	H9	C4	H10	117.099

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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