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	hartrees
Energy at 0K	-615.265631
Energy at 298.15K
HF Energy	-615.265631
Nuclear repulsion energy	197.607285

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'	3303	3152	1.37	70.71	0.73	0.85
2	A'	3290	3140	4.16	70.60	0.65	0.79
3	A'	3200	3054	4.26	225.97	0.13	0.22
4	A'	3198	3052	0.34	16.52	0.22	0.36
5	A'	3186	3040	3.49	23.50	0.75	0.86
6	A'	1739	1660	4.69	236.06	0.28	0.43
7	A'	1682	1605	32.36	9.52	0.29	0.45
8	A'	1460	1394	1.17	57.77	0.41	0.58
9	A'	1416	1351	7.77	3.48	0.40	0.57
10	A'	1322	1262	0.24	27.81	0.38	0.55
11	A'	1255	1198	53.23	12.15	0.44	0.61
12	A'	1039	991	7.86	4.56	0.60	0.75
13	A'	914	873	8.15	0.31	0.66	0.79
14	A'	651	621	25.46	12.26	0.13	0.23
15	A'	530	506	1.14	5.97	0.58	0.73
16	A'	393	375	1.55	3.95	0.75	0.86
17	A'	248	237	0.13	2.54	0.69	0.82
18	A"	1015	969	18.16	0.86	0.75	0.86
19	A"	955	911	39.18	1.64	0.75	0.86
20	A"	905	864	50.84	1.81	0.75	0.86
21	A"	767	732	0.61	15.12	0.75	0.86
22	A"	674	643	0.15	2.23	0.75	0.86
23	A"	423	403	6.03	4.71	0.75	0.86
24	A"	154	147	0.29	2.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.310	1.881
C2	0.000	0.582
C3	1.367	0.076
C4	1.744	-1.204
Cl5	-1.287	-0.602
H6	0.485	2.619
H7	-1.335	2.231
H8	2.120	0.862
H9	2.794	-1.472
H10	1.020	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3360	2.4639	3.7064	2.6686	1.0852	1.0827	2.6355	4.5699	4.1145
C2	1.3360		1.4571	2.4959	1.7489	2.0945	2.1217	2.1384	3.4680	2.7874
C3	2.4639	1.4571		1.3344	2.7390	2.6918	3.4557	1.0887	2.1060	2.1169
C4	3.7064	2.4959	1.3344		3.0900	4.0253	4.6126	2.0999	1.0844	1.0850
Cl5	2.6686	1.7489	2.7390	3.0900		3.6769	2.8334	3.7084	4.1732	2.7038
H6	1.0852	2.0945	2.6918	4.0253	3.6769		1.8611	2.4004	4.6982	4.6625
H7	1.0827	2.1217	3.4557	4.6126	2.8334	1.8611		3.7164	5.5465	4.8527
H8	2.6355	2.1384	1.0887	2.0999	3.7084	2.4004	3.7164		2.4294	3.0775
H9	4.5699	3.4680	2.1060	1.0844	4.1732	4.6982	5.5465	2.4294		1.8549
H10	4.1145	2.7874	2.1169	1.0850	2.7038	4.6625	4.8527	3.0775	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.746	C1	C2	Cl5	119.175
C2	C1	H6	119.428	C2	C1	H7	122.269
C2	C3	C4	126.726	C2	C3	H8	113.482
C3	C2	Cl5	117.079	C3	C4	H9	120.726
C3	C4	H10	121.741	C4	C3	H8	119.793
H6	C1	H7	118.302	H9	C4	H10	117.533

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.294
2	C	-0.073
3	C	-0.056
4	C	-0.299
5	Cl	-0.002
6	H	0.145
7	H	0.155
8	H	0.134
9	H	0.137
10	H	0.152

	x	y	z	Total
	1.300	0.933	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	8.898	-1.418	0.000
y	-1.418	11.559	0.000
z	0.000	0.000	3.094

<r²>	152.614
(<r²>)^1/2	12.354

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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