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	hartrees
Energy at 0K	-612.613528
Energy at 298.15K
HF Energy	-612.613528
Nuclear repulsion energy	197.484779

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'	3299	3133	0.95	64.26	0.73	0.85
2	A'	3286	3121	3.98	65.42	0.63	0.78
3	A'	3202	3041	3.90	207.19	0.13	0.23
4	A'	3200	3039	0.01	4.18	0.70	0.82
5	A'	3189	3029	1.54	21.72	0.72	0.84
6	A'	1725	1638	4.20	183.49	0.28	0.43
7	A'	1678	1593	32.35	10.93	0.28	0.44
8	A'	1508	1432	1.34	58.19	0.43	0.60
9	A'	1467	1393	9.39	3.90	0.38	0.55
10	A'	1371	1302	0.26	28.21	0.37	0.54
11	A'	1268	1204	43.48	13.00	0.40	0.57
12	A'	1088	1033	11.62	4.34	0.63	0.77
13	A'	918	872	11.68	0.89	0.42	0.59
14	A'	637	605	22.76	13.44	0.14	0.25
15	A'	544	517	2.31	5.03	0.69	0.82
16	A'	403	383	0.92	3.99	0.75	0.86
17	A'	257	244	0.20	2.56	0.70	0.82
18	A"	1034	982	18.94	2.47	0.75	0.86
19	A"	990	940	72.35	2.49	0.75	0.86
20	A"	955	907	67.65	3.60	0.75	0.86
21	A"	779	740	0.70	20.09	0.75	0.86
22	A"	681	647	0.25	3.19	0.75	0.86
23	A"	424	402	11.59	5.94	0.75	0.86
24	A"	149	141	0.46	3.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.322	1.882
C2	0.000	0.587
C3	1.372	0.088
C4	1.742	-1.193
Cl5	-1.282	-0.615
H6	0.461	2.632
H7	-1.349	2.220
H8	2.124	0.874
H9	2.789	-1.471
H10	1.014	-1.995

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3340	2.4671	3.7030	2.6749	1.0842	1.0814	2.6451	4.5735	4.1011
C2	1.3340		1.4601	2.4906	1.7573	2.0962	2.1178	2.1428	3.4661	2.7748
C3	2.4671	1.4601		1.3332	2.7456	2.7024	3.4567	1.0870	2.1066	2.1142
C4	3.7030	2.4906	1.3332		3.0787	4.0338	4.6044	2.1012	1.0832	1.0837
Cl5	2.6749	1.7573	2.7456	3.0787		3.6851	2.8354	3.7165	4.1599	2.6793
H6	1.0842	2.0962	2.7024	4.0338	3.6851		1.8562	2.4203	4.7175	4.6607
H7	1.0814	2.1178	3.4567	4.6044	2.8354	1.8562		3.7244	5.5447	4.8326
H8	2.6451	2.1428	1.0870	2.1012	3.7165	2.4203	3.7244		2.4370	3.0761
H9	4.5735	3.4661	2.1066	1.0832	4.1599	4.7175	5.5447	2.4370		1.8508
H10	4.1011	2.7748	2.1142	1.0837	2.6793	4.6607	4.8326	3.0761	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.946	C1	C2	Cl5	119.200
C2	C1	H6	119.839	C2	C1	H7	122.168
C2	C3	C4	126.096	C2	C3	H8	113.745
C3	C2	Cl5	116.854	C3	C4	H9	120.982
C3	C4	H10	121.693	C4	C3	H8	120.159
H6	C1	H7	117.993	H9	C4	H10	117.324

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

using model chemistry: mPW1PW91/3-21G*

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	-0.402
2	C	-0.198
3	C	-0.206
4	C	-0.417
5	Cl	0.038
6	H	0.234
7	H	0.246
8	H	0.237
9	H	0.226
10	H	0.242

	x	y	z	Total
	1.338	0.990	0.000	1.664
CHELPG
AIM
ESP

	x	y	z
x	8.316	-1.316	0.000
y	-1.316	11.018	0.000
z	0.000	0.000	2.384

<r²>	152.708
(<r²>)^1/2	12.358

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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