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	hartrees
Energy at 0K	-39.511098
Energy at 298.15K
HF Energy	-39.511098
Nuclear repulsion energy	80.316175

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'	3427	3096	7.76	61.93	0.74	0.85
2	A'	3422	3092	10.35	76.49	0.70	0.82
3	A'	3342	3019	12.63	165.54	0.22	0.36
4	A'	3326	3005	6.21	27.32	0.34	0.51
5	A'	3322	3001	1.89	69.30	0.19	0.32
6	A'	1841	1663	9.83	455.94	0.26	0.41
7	A'	1774	1603	38.18	8.63	0.37	0.54
8	A'	1574	1422	0.46	96.50	0.39	0.56
9	A'	1520	1373	3.80	6.54	0.47	0.64
10	A'	1422	1284	1.08	55.67	0.31	0.47
11	A'	1336	1207	58.23	13.94	0.42	0.59
12	A'	1121	1013	6.51	7.64	0.55	0.71
13	A'	967	874	13.39	1.25	0.33	0.50
14	A'	678	612	25.19	14.89	0.14	0.25
15	A'	557	503	1.64	7.99	0.58	0.73
16	A'	414	374	1.81	4.52	0.75	0.86
17	A'	258	233	0.23	3.19	0.71	0.83
18	A"	1103	997	25.13	5.23	0.75	0.86
19	A"	1077	973	62.87	7.82	0.75	0.86
20	A"	1048	947	56.68	8.13	0.75	0.86
21	A"	824	745	1.22	9.76	0.75	0.86
22	A"	731	660	0.36	4.07	0.75	0.86
23	A"	446	403	10.29	2.37	0.75	0.86
24	A"	146	132	0.31	1.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.293	1.879
C2	0.000	0.586
C3	1.384	0.059
C4	1.752	-1.217
Cl5	-1.307	-0.589
H6	0.501	2.607
H7	-1.306	2.237
H8	2.137	0.832
H9	2.796	-1.479
H10	1.041	-2.025

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3261	2.4748	3.7105	2.6681	1.0772	1.0747	2.6464	4.5629	4.1254
C2	1.3261		1.4808	2.5137	1.7575	2.0824	2.1060	2.1514	3.4759	2.8103
C3	2.4748	1.4808		1.3283	2.7685	2.6964	3.4617	1.0790	2.0882	2.1119
C4	3.7105	2.5137	1.3283		3.1232	4.0235	4.6138	2.0850	1.0769	1.0756
Cl5	2.6681	1.7575	2.7685	3.1232		3.6718	2.8264	3.7262	4.1993	2.7529
H6	1.0772	2.0824	2.6964	4.0235	3.6718		1.8445	2.4142	4.6865	4.6629
H7	1.0747	2.1060	3.4617	4.6138	2.8264	1.8445		3.7194	5.5357	4.8660
H8	2.6464	2.1514	1.0790	2.0850	3.7262	2.4142	3.7194		2.4029	3.0596
H9	4.5629	3.4759	2.0882	1.0769	4.1993	4.6865	5.5357	2.4029		1.8380
H10	4.1254	2.8103	2.1119	1.0756	2.7529	4.6629	4.8660	3.0596	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.592	C1	C2	Cl5	119.159
C2	C1	H6	119.744	C2	C1	H7	122.266
C2	C3	C4	126.891	C2	C3	H8	113.448
C3	C2	Cl5	117.249	C3	C4	H9	120.136
C3	C4	H10	122.583	C4	C3	H8	119.661
H6	C1	H7	117.990	H9	C4	H10	117.281

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

using model chemistry: HF/CEP-121G*

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	-0.636
2	C	0.368
3	C	-0.098
4	C	-0.541
5	Cl	-0.166
6	H	0.217
7	H	0.220
8	H	0.227
9	H	0.187
10	H	0.222

	x	y	z
x	8.605	-1.523	0.000
y	-1.523	12.549	0.000
z	0.000	0.000	4.217

<r²>	112.538
(<r²>)^1/2	10.608

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

using model chemistry: HF/CEP-121G*

States and conformations

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