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	hartrees
Energy at 0K	-614.828855
Energy at 298.15K	-614.822469
HF Energy	-613.817386
Nuclear repulsion energy	197.647242

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'	3434	3434	3.90	69.04	0.74	0.85
2	A'	3428	3428	7.66	72.49	0.71	0.83
3	A'	3349	3349	9.64	176.14	0.16	0.27
4	A'	3340	3340	2.85	40.82	0.20	0.34
5	A'	3329	3329	2.94	30.02	0.39	0.56
6	A'	1885	1885	8.32	357.08	0.28	0.44
7	A'	1815	1815	27.78	6.90	0.41	0.58
8	A'	1584	1584	0.44	78.65	0.40	0.57
9	A'	1535	1535	5.73	5.29	0.48	0.65
10	A'	1435	1435	1.15	40.81	0.36	0.53
11	A'	1345	1345	53.68	13.66	0.38	0.55
12	A'	1127	1127	6.19	6.02	0.59	0.74
13	A'	973	973	11.41	0.88	0.25	0.39
14	A'	678	678	26.47	14.04	0.14	0.24
15	A'	563	563	2.26	6.88	0.61	0.76
16	A'	420	420	2.01	3.79	0.75	0.86
17	A'	262	262	0.24	2.74	0.71	0.83
18	A"	1115	1115	15.91	3.37	0.75	0.86
19	A"	1077	1077	46.38	4.43	0.75	0.86
20	A"	1043	1043	49.13	4.82	0.75	0.86
21	A"	835	835	0.58	17.11	0.75	0.86
22	A"	739	739	0.29	4.83	0.75	0.86
23	A"	450	450	6.09	4.98	0.75	0.86
24	A"	144	144	0.28	2.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.292	1.871
C2	0.000	0.582
C3	1.377	0.060
C4	1.749	-1.209
Cl5	-1.303	-0.588
H6	0.500	2.601
H7	-1.305	2.232
H8	2.128	0.835
H9	2.793	-1.471
H10	1.043	-2.021

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3212	2.4628	3.6948	2.6587	1.0774	1.0752	2.6325	4.5488	4.1148
C2	1.3212		1.4727	2.5034	1.7518	2.0794	2.1035	2.1430	3.4672	2.8048
C3	2.4628	1.4727		1.3224	2.7576	2.6877	3.4512	1.0795	2.0860	2.1079
C4	3.6948	2.5034	1.3224		3.1146	4.0091	4.6007	2.0793	1.0773	1.0760
Cl5	2.6587	1.7518	2.7576	3.1146		3.6636	2.8201	3.7149	4.1911	2.7494
H6	1.0774	2.0794	2.6877	4.0091	3.6636		1.8426	2.4012	4.6733	4.6537
H7	1.0752	2.1035	3.4512	4.6007	2.8201	1.8426		3.7063	5.5238	4.8584
H8	2.6325	2.1430	1.0795	2.0793	3.7149	2.4012	3.7063		2.4006	3.0558
H9	4.5488	3.4672	2.0860	1.0773	4.1911	4.6733	5.5238	2.4006		1.8351
H10	4.1148	2.8048	2.1079	1.0760	2.7494	4.6537	4.8584	3.0558	1.8351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.557	C1	C2	Cl5	119.142
C2	C1	H6	119.859	C2	C1	H7	122.410
C2	C3	C4	127.102	C2	C3	H8	113.312
C3	C2	Cl5	117.300	C3	C4	H9	120.407
C3	C4	H10	122.686	C4	C3	H8	119.586
H6	C1	H7	117.731	H9	C4	H10	116.907

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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