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	hartrees
Energy at 0K	-615.252307
Energy at 298.15K
HF Energy	-615.252307
Nuclear repulsion energy	196.333224

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'	3193	3156	1.21	71.70	0.73	0.84
2	A'	3180	3144	3.38	71.92	0.63	0.78
3	A'	3094	3059	2.36	167.17	0.14	0.25
4	A'	3091	3056	1.32	114.48	0.13	0.23
5	A'	3077	3042	4.51	41.02	0.57	0.73
6	A'	1645	1626	4.12	278.01	0.25	0.40
7	A'	1595	1577	45.10	19.76	0.25	0.40
8	A'	1406	1390	1.32	52.75	0.38	0.55
9	A'	1363	1347	6.93	4.03	0.36	0.53
10	A'	1279	1265	0.02	33.82	0.30	0.46
11	A'	1197	1184	56.54	10.44	0.50	0.67
12	A'	1004	992	8.14	4.70	0.55	0.71
13	A'	877	867	9.56	0.58	0.72	0.84
14	A'	616	609	27.51	15.09	0.12	0.22
15	A'	512	506	2.37	6.52	0.59	0.74
16	A'	380	376	1.24	5.10	0.75	0.86
17	A'	238	236	0.11	3.26	0.68	0.81
18	A"	969	958	19.27	1.15	0.75	0.86
19	A"	908	898	38.59	3.35	0.75	0.86
20	A"	850	840	46.40	2.77	0.75	0.86
21	A"	734	725	0.62	7.46	0.75	0.86
22	A"	642	635	0.00	0.45	0.75	0.86
23	A"	408	404	10.13	0.63	0.75	0.86
24	A"	154	152	0.35	0.95	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.333	1.889
C2	0.000	0.588
C3	1.370	0.095
C4	1.769	-1.186
Cl5	-1.290	-0.625
H6	0.456	2.643
H7	-1.368	2.226
H8	2.119	0.895
H9	2.830	-1.439
H10	1.053	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3431	2.4741	3.7252	2.6903	1.0912	1.0883	2.6462	4.5914	4.1369
C2	1.3431		1.4564	2.5055	1.7710	2.1046	2.1342	2.1410	3.4808	2.8020
C3	2.4741	1.4564		1.3417	2.7562	2.7069	3.4700	1.0952	2.1173	2.1274
C4	3.7252	2.5055	1.3417		3.1103	4.0478	4.6352	2.1097	1.0902	1.0908
Cl5	2.6903	1.7710	2.7562	3.1103		3.7051	2.8525	3.7324	4.1993	2.7208
H6	1.0912	2.1046	2.7069	4.0478	3.7051		1.8709	2.4129	4.7219	4.6895
H7	1.0883	2.1342	3.4700	4.6352	2.8525	1.8709		3.7326	5.5727	4.8779
H8	2.6462	2.1410	1.0952	2.1097	3.7324	2.4129	3.7326		2.4394	3.0926
H9	4.5914	3.4808	2.1173	1.0902	4.1993	4.7219	5.5727	2.4394		1.8658
H10	4.1369	2.8020	2.1274	1.0908	2.7208	4.6895	4.8779	3.0926	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.156	C1	C2	Cl5	118.878
C2	C1	H6	119.315	C2	C1	H7	122.407
C2	C3	C4	127.086	C2	C3	H8	113.327
C3	C2	Cl5	116.967	C3	C4	H9	120.721
C3	C4	H10	121.652	C4	C3	H8	119.587
H6	C1	H7	118.278	H9	C4	H10	117.627

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

using model chemistry: PBEPBEultrafine/TZVP

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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Number	Element	Mulliken
1	C	-0.218
2	C	-0.047
3	C	-0.046
4	C	-0.254
5	Cl	-0.081
6	H	0.129
7	H	0.135
8	H	0.129
9	H	0.121
10	H	0.131

	x	y	z	Total
	1.204	0.901	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	10.085	-1.715	0.000
y	-1.715	12.821	0.000
z	0.000	0.000	5.006

<r²>	154.815
(<r²>)^1/2	12.442

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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