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	hartrees
Energy at 0K	-615.421618
Energy at 298.15K
HF Energy	-615.118387
Nuclear repulsion energy	197.946953

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'	3280	3135	1.32	64.24	0.74	0.85
2	A'	3271	3127	3.51	68.14	0.65	0.78
3	A'	3188	3047	4.29	224.27	0.13	0.24
4	A'	3185	3044	0.89	48.63	0.20	0.33
5	A'	3173	3033	2.83	25.65	0.73	0.85
6	A'	1702	1627	4.50	229.10	0.25	0.41
7	A'	1647	1574	37.76	11.62	0.26	0.42
8	A'	1469	1404	1.14	52.12	0.42	0.59
9	A'	1419	1356	5.70	4.74	0.41	0.58
10	A'	1330	1271	0.12	33.66	0.29	0.45
11	A'	1250	1194	45.57	11.80	0.43	0.60
12	A'	1048	1001	4.89	4.78	0.55	0.71
13	A'	912	872	9.58	0.58	0.70	0.82
14	A'	639	611	21.88	12.85	0.12	0.21
15	A'	529	505	1.75	6.03	0.57	0.72
16	A'	390	373	1.72	3.55	0.75	0.86
17	A'	247	236	0.11	2.39	0.68	0.81
18	A"	1024	979	17.64	1.15	0.75	0.86
19	A"	967	924	36.97	2.43	0.75	0.86
20	A"	920	879	42.53	2.52	0.75	0.86
21	A"	773	739	1.02	4.52	0.75	0.86
22	A"	680	650	0.03	0.51	0.75	0.86
23	A"	427	408	7.93	1.48	0.75	0.86
24	A"	157	150	0.28	1.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.315	1.877
C2	0.000	0.582
C3	1.366	0.082
C4	1.744	-1.195
Cl5	-1.284	-0.607
H6	0.474	2.613
H7	-1.336	2.217
H8	2.115	0.863
H9	2.790	-1.456
H10	1.024	-1.997

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3327	2.4591	3.6982	2.6666	1.0790	1.0763	2.6335	4.5557	4.0993
C2	1.3327		1.4545	2.4899	1.7506	2.0854	2.1115	2.1337	3.4554	2.7753
C3	2.4591	1.4545		1.3319	2.7387	2.6834	3.4437	1.0818	2.0966	2.1074
C4	3.6982	2.4899	1.3319		3.0851	4.0142	4.5966	2.0907	1.0781	1.0779
Cl5	2.6666	1.7506	2.7387	3.0851		3.6690	2.8246	3.7038	4.1620	2.6950
H6	1.0790	2.0854	2.6834	4.0142	3.6690		1.8529	2.3996	4.6826	4.6431
H7	1.0763	2.1115	3.4437	4.5966	2.8246	1.8529		3.7076	5.5245	4.8303
H8	2.6335	2.1337	1.0818	2.0907	3.7038	2.3996	3.7076		2.4155	3.0609
H9	4.5557	3.4554	2.0966	1.0781	4.1620	4.6826	5.5245	2.4155		1.8465
H10	4.0993	2.7753	2.1074	1.0779	2.6950	4.6431	4.8303	3.0609	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.779	C1	C2	Cl5	119.117
C2	C1	H6	119.335	C2	C1	H7	122.089
C2	C3	C4	126.593	C2	C3	H8	113.732
C3	C2	Cl5	117.104	C3	C4	H9	120.546
C3	C4	H10	121.615	C4	C3	H8	119.675
H6	C1	H7	118.576	H9	C4	H10	117.839

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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