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	hartrees
Energy at 0K	-615.602772
Energy at 298.15K
HF Energy	-615.602772
Nuclear repulsion energy	198.145913

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'	3283	3147	3.17	72.11	0.74	0.85
2	A'	3273	3137	7.05	73.95	0.65	0.79
3	A'	3187	3055	6.49	218.59	0.17	0.29
4	A'	3183	3051	1.35	34.70	0.21	0.35
5	A'	3174	3043	4.35	26.88	0.58	0.73
6	A'	1734	1662	5.07	267.08	0.26	0.42
7	A'	1675	1605	36.16	12.69	0.27	0.43
8	A'	1463	1402	0.78	49.92	0.44	0.61
9	A'	1417	1358	7.42	3.72	0.42	0.59
10	A'	1327	1272	0.07	30.25	0.33	0.50
11	A'	1255	1203	56.36	11.83	0.43	0.60
12	A'	1044	1001	7.50	5.05	0.53	0.69
13	A'	914	876	9.65	0.44	0.71	0.83
14	A'	647	620	27.24	11.95	0.15	0.26
15	A'	530	508	1.26	6.22	0.57	0.72
16	A'	391	374	1.18	4.21	0.75	0.86
17	A'	248	237	0.16	2.46	0.72	0.84
18	A"	1014	972	20.39	1.29	0.75	0.86
19	A"	951	912	48.28	2.50	0.75	0.86
20	A"	901	864	53.21	2.84	0.75	0.86
21	A"	769	737	0.51	8.78	0.75	0.86
22	A"	672	645	0.00	1.11	0.75	0.86
23	A"	421	404	11.07	1.90	0.75	0.86
24	A"	152	145	0.47	1.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.309	1.874
C2	0.000	0.580
C3	1.364	0.075
C4	1.740	-1.199
Cl5	-1.285	-0.600
H6	0.483	2.612
H7	-1.330	2.223
H8	2.116	0.858
H9	2.789	-1.464
H10	1.023	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3301	2.4557	3.6934	2.6599	1.0824	1.0799	2.6288	4.5539	4.1052
C2	1.3301		1.4539	2.4888	1.7450	2.0884	2.1140	2.1343	3.4580	2.7842
C3	2.4557	1.4539		1.3291	2.7338	2.6847	3.4452	1.0857	2.0982	2.1123
C4	3.6934	2.4888	1.3291		3.0845	4.0128	4.5978	2.0912	1.0817	1.0819
Cl5	2.6599	1.7450	2.7338	3.0845		3.6667	2.8232	3.7009	4.1651	2.7048
H6	1.0824	2.0884	2.6847	4.0128	3.6667		1.8551	2.3961	4.6829	4.6525
H7	1.0799	2.1140	3.4452	4.5978	2.8232	1.8551		3.7069	5.5285	4.8426
H8	2.6288	2.1343	1.0857	2.0912	3.7009	2.3961	3.7069		2.4177	3.0685
H9	4.5539	3.4580	2.0982	1.0817	4.1651	4.6829	5.5285	2.4177		1.8480
H10	4.1052	2.7842	2.1123	1.0819	2.7048	4.6525	4.8426	3.0685	1.8480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.721	C1	C2	Cl5	119.141
C2	C1	H6	119.566	C2	C1	H7	122.261
C2	C3	C4	126.777	C2	C3	H8	113.568
C3	C2	Cl5	117.138	C3	C4	H9	120.651
C3	C4	H10	122.019	C4	C3	H8	119.655
H6	C1	H7	118.173	H9	C4	H10	117.329

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

using model chemistry: B1B95/6-311G*

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	-0.398
2	C	-0.109
3	C	-0.158
4	C	-0.439
5	Cl	-0.069
6	H	0.234
7	H	0.248
8	H	0.217
9	H	0.225
10	H	0.250

	x	y	z	Total
	1.341	0.947	0.000	1.642
CHELPG
AIM
ESP

	x	y	z
x	9.209	-1.372	0.000
y	-1.372	11.927	0.000
z	0.000	0.000	3.635

<r²>	152.308
(<r²>)^1/2	12.341

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

using model chemistry: B1B95/6-311G*

States and conformations

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