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	hartrees
Energy at 0K	-615.313125
Energy at 298.15K	-615.306661
HF Energy	-613.819228
Nuclear repulsion energy	197.917597

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'	3448	3249	4.21	69.61	0.73	0.85
2	A'	3442	3243	8.21	72.39	0.71	0.83
3	A'	3364	3169	9.91	184.71	0.15	0.26
4	A'	3356	3162	3.78	40.48	0.21	0.35
5	A'	3345	3151	3.49	24.25	0.54	0.70
6	A'	1888	1779	8.02	346.35	0.29	0.44
7	A'	1819	1714	26.58	7.95	0.40	0.57
8	A'	1597	1505	0.41	81.05	0.40	0.57
9	A'	1545	1456	4.66	5.85	0.48	0.64
10	A'	1447	1363	1.29	43.37	0.36	0.53
11	A'	1353	1275	52.54	13.64	0.38	0.55
12	A'	1139	1073	6.41	6.11	0.59	0.74
13	A'	979	923	11.53	0.96	0.22	0.36
14	A'	682	642	25.89	14.22	0.14	0.25
15	A'	567	534	2.18	6.89	0.62	0.77
16	A'	423	399	1.89	3.91	0.75	0.86
17	A'	264	248	0.24	2.76	0.71	0.83
18	A"	1124	1059	13.85	4.99	0.75	0.86
19	A"	1091	1028	55.71	4.09	0.75	0.86
20	A"	1061	999	51.52	5.29	0.75	0.86
21	A"	839	790	0.59	19.42	0.75	0.86
22	A"	743	700	0.27	5.37	0.75	0.86
23	A"	454	428	6.55	5.63	0.75	0.86
24	A"	143	135	0.29	3.19	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.299	1.886
C2	0.000	0.578
C3	1.369	0.071
C4	1.737	-1.218
Cl5	-1.291	-0.594
H6	0.501	2.619
H7	-1.321	2.243
H8	2.130	0.849
H9	2.787	-1.490
H10	1.012	-2.023

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3416	2.4647	3.7119	2.6712	1.0848	1.0828	2.6411	4.5736	4.1227
C2	1.3416		1.4597	2.4985	1.7440	2.1014	2.1257	2.1475	3.4702	2.7908
C3	2.4647	1.4597		1.3403	2.7421	2.6916	3.4575	1.0889	2.1089	2.1241
C4	3.7119	2.4985	1.3403		3.0922	4.0308	4.6186	2.1040	1.0840	1.0837
Cl5	2.6712	1.7440	2.7421	3.0922		3.6790	2.8375	3.7137	4.1752	2.7106
H6	1.0848	2.1014	2.6916	4.0308	3.6790		1.8601	2.4055	4.7021	4.6698
H7	1.0828	2.1257	3.4575	4.6186	2.8375	1.8601		3.7222	5.5508	4.8624
H8	2.6411	2.1475	1.0889	2.1040	3.7137	2.4055	3.7222		2.4299	3.0822
H9	4.5736	3.4702	2.1089	1.0840	4.1752	4.7021	5.5508	2.4299		1.8527
H10	4.1227	2.7908	2.1241	1.0837	2.7106	4.6698	4.8624	3.0822	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.476	C1	C2	Cl5	119.205
C2	C1	H6	119.858	C2	C1	H7	122.371
C2	C3	C4	127.136	C2	C3	H8	113.324
C3	C2	Cl5	117.319	C3	C4	H9	120.374
C3	C4	H10	122.662	C4	C3	H8	119.540
H6	C1	H7	117.771	H9	C4	H10	116.965

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

using model chemistry: G3

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: G3

States and conformations

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