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	hartrees
Energy at 0K	-615.694755
Energy at 298.15K
HF Energy	-615.694755
Nuclear repulsion energy	197.618664

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'	3249	3146	2.06	73.09	0.73	0.84
2	A'	3237	3134	5.29	73.79	0.62	0.77
3	A'	3152	3052	5.21	268.16	0.13	0.23
4	A'	3151	3051	1.10	16.23	0.36	0.53
5	A'	3139	3039	4.37	29.75	0.75	0.86
6	A'	1690	1636	4.21	264.07	0.26	0.41
7	A'	1640	1588	39.19	18.20	0.26	0.41
8	A'	1460	1414	1.03	57.60	0.42	0.59
9	A'	1411	1366	5.11	5.11	0.39	0.56
10	A'	1320	1278	0.20	34.89	0.30	0.46
11	A'	1234	1195	48.82	10.80	0.43	0.61
12	A'	1035	1002	4.68	5.28	0.54	0.70
13	A'	900	871	10.47	0.51	0.74	0.85
14	A'	627	608	25.37	14.32	0.11	0.20
15	A'	520	503	2.08	6.56	0.56	0.71
16	A'	376	364	1.82	3.88	0.75	0.86
17	A'	237	229	0.11	2.49	0.68	0.81
18	A"	1014	982	17.89	0.88	0.75	0.86
19	A"	957	927	34.46	2.63	0.75	0.86
20	A"	904	875	42.77	2.65	0.75	0.86
21	A"	766	742	1.15	4.56	0.75	0.86
22	A"	670	648	0.02	0.49	0.75	0.86
23	A"	420	406	7.70	1.55	0.75	0.86
24	A"	159	154	0.33	1.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.326	1.880
C2	0.000	0.585
C3	1.367	0.087
C4	1.748	-1.191
Cl5	-1.281	-0.614
H6	0.461	2.625
H7	-1.352	2.217
H8	2.116	0.875
H9	2.797	-1.456
H10	1.026	-1.998

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3350	2.4656	3.7053	2.6710	1.0832	1.0802	2.6400	4.5694	4.1065
C2	1.3350		1.4552	2.4920	1.7552	2.0912	2.1190	2.1353	3.4627	2.7793
C3	2.4656	1.4552		1.3336	2.7401	2.6950	3.4539	1.0864	2.1038	2.1127
C4	3.7053	2.4920	1.3336		3.0838	4.0273	4.6067	2.0983	1.0822	1.0825
Cl5	2.6710	1.7552	2.7401	3.0838		3.6780	2.8321	3.7091	4.1646	2.6906
H6	1.0832	2.0912	2.6950	4.0273	3.6780		1.8577	2.4088	4.7026	4.6573
H7	1.0802	2.1190	3.4539	4.6067	2.8321	1.8577		3.7181	5.5411	4.8393
H8	2.6400	2.1353	1.0864	2.0983	3.7091	2.4088	3.7181		2.4284	3.0723
H9	4.5694	3.4627	2.1038	1.0822	4.1646	4.7026	5.5411	2.4284		1.8520
H10	4.1065	2.7793	2.1127	1.0825	2.6906	4.6573	4.8393	3.0723	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.128	C1	C2	Cl5	118.990
C2	C1	H6	119.353	C2	C1	H7	122.302
C2	C3	C4	126.593	C2	C3	H8	113.521
C3	C2	Cl5	116.882	C3	C4	H9	120.754
C3	C4	H10	121.605	C4	C3	H8	119.886
H6	C1	H7	118.345	H9	C4	H10	117.641

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.214
2	C	0.107
3	C	-0.065
4	C	-0.200
5	Cl	-0.139
6	H	0.099
7	H	0.109
8	H	0.102
9	H	0.099
10	H	0.103

	x	y	z	Total
	1.235	0.910	0.000	1.534
CHELPG
AIM
ESP

	x	y	z
x	10.064	-1.570	0.000
y	-1.570	12.590	0.000
z	0.000	0.000	4.848

<r²>	152.818
(<r²>)^1/2	12.362

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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