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	hartrees
Energy at 0K	-615.305955
Energy at 298.15K
HF Energy	-615.065994
Nuclear repulsion energy	196.371836

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'	3291	3165	1.38	65.24	0.74	0.85
2	A'	3284	3158	3.33	68.49	0.65	0.79
3	A'	3190	3068	4.95	217.36	0.12	0.22
4	A'	3184	3062	0.90	50.71	0.17	0.29
5	A'	3178	3057	1.73	44.68	0.26	0.42
6	A'	1695	1630	5.55	314.66	0.21	0.35
7	A'	1638	1575	39.28	10.62	0.31	0.48
8	A'	1452	1397	0.97	60.87	0.37	0.54
9	A'	1403	1350	5.78	4.68	0.45	0.62
10	A'	1316	1265	0.11	40.69	0.24	0.39
11	A'	1240	1192	47.93	9.63	0.49	0.65
12	A'	1034	994	3.99	4.46	0.54	0.70
13	A'	908	874	9.00	0.74	0.73	0.84
14	A'	634	610	22.68	16.75	0.06	0.11
15	A'	524	504	1.88	6.78	0.49	0.66
16	A'	390	375	1.56	3.00	0.75	0.86
17	A'	246	237	0.12	2.51	0.65	0.79
18	A"	1004	966	16.77	0.66	0.75	0.86
19	A"	959	923	38.69	5.62	0.75	0.86
20	A"	911	876	39.86	6.09	0.75	0.86
21	A"	759	730	1.08	0.44	0.75	0.86
22	A"	669	644	0.00	0.15	0.75	0.86
23	A"	421	405	9.91	0.39	0.75	0.86
24	A"	158	152	0.37	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.326	1.891
C2	0.000	0.587
C3	1.376	0.088
C4	1.760	-1.201
Cl5	-1.291	-0.615
H6	0.468	2.638
H7	-1.359	2.229
H8	2.130	0.878
H9	2.818	-1.461
H10	1.036	-2.014

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3450	2.4796	3.7304	2.6861	1.0894	1.0870	2.6572	4.5955	4.1362
C2	1.3450		1.4632	2.5087	1.7640	2.1039	2.1319	2.1502	3.4827	2.7994
C3	2.4796	1.4632		1.3450	2.7579	2.7068	3.4733	1.0927	2.1159	2.1289
C4	3.7304	2.5087	1.3450		3.1072	4.0506	4.6364	2.1116	1.0887	1.0884
Cl5	2.6861	1.7640	2.7579	3.1072		3.6981	2.8451	3.7332	4.1949	2.7156
H6	1.0894	2.1039	2.7068	4.0506	3.6981		1.8719	2.4212	4.7244	4.6864
H7	1.0870	2.1319	3.4733	4.6364	2.8451	1.8719		3.7420	5.5730	4.8726
H8	2.6572	2.1502	1.0927	2.1116	3.7332	2.4212	3.7420		2.4374	3.0918
H9	4.5955	3.4827	2.1159	1.0887	4.1949	4.7244	5.5730	2.4374		1.8650
H10	4.1362	2.7994	2.1289	1.0884	2.7156	4.6864	4.8726	3.0918	1.8650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.956	C1	C2	Cl5	118.918
C2	C1	H6	119.219	C2	C1	H7	122.120
C2	C3	C4	126.548	C2	C3	H8	113.760
C3	C2	Cl5	117.126	C3	C4	H9	120.417
C3	C4	H10	121.703	C4	C3	H8	119.691
H6	C1	H7	118.662	H9	C4	H10	117.880

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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