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	hartrees
Energy at 0K	-615.488231
Energy at 298.15K
HF Energy	-615.488231
Nuclear repulsion energy	197.427771

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'	3302	3144	1.29	74.07	0.74	0.85
2	A'	3293	3135	3.61	76.27	0.65	0.79
3	A'	3204	3051	4.02	223.67	0.16	0.27
4	A'	3201	3048	0.98	46.58	0.16	0.28
5	A'	3192	3039	2.52	24.62	0.72	0.84
6	A'	1749	1666	6.97	357.10	0.22	0.36
7	A'	1689	1608	36.72	9.01	0.37	0.54
8	A'	1461	1391	0.87	67.17	0.41	0.58
9	A'	1416	1349	7.03	4.58	0.47	0.64
10	A'	1320	1257	0.22	33.50	0.29	0.45
11	A'	1253	1193	52.04	13.11	0.50	0.67
12	A'	1039	989	7.45	4.48	0.60	0.75
13	A'	912	869	8.60	0.57	0.74	0.85
14	A'	647	616	25.53	12.88	0.09	0.16
15	A'	530	504	1.21	6.76	0.56	0.72
16	A'	394	375	1.30	4.18	0.75	0.86
17	A'	254	242	0.14	2.71	0.70	0.82
18	A"	1015	966	15.26	1.33	0.75	0.86
19	A"	976	930	55.33	4.80	0.75	0.86
20	A"	932	888	53.70	4.94	0.75	0.86
21	A"	766	730	1.09	5.44	0.75	0.86
22	A"	674	641	0.02	0.68	0.75	0.86
23	A"	414	394	10.43	0.53	0.75	0.86
24	A"	141	134	0.51	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.303	1.884
C2	0.000	0.585
C3	1.373	0.071
C4	1.737	-1.213
Cl5	-1.290	-0.598
H6	0.498	2.617
H7	-1.327	2.235
H8	2.131	0.851
H9	2.786	-1.487
H10	1.006	-2.015

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3345	2.4692	3.7087	2.6710	1.0851	1.0828	2.6439	4.5720	4.1129
C2	1.3345		1.4659	2.4998	1.7500	2.0922	2.1179	2.1476	3.4715	2.7873
C3	2.4692	1.4659		1.3344	2.7458	2.6923	3.4605	1.0882	2.1028	2.1174
C4	3.7087	2.4998	1.3344		3.0894	4.0254	4.6130	2.1018	1.0841	1.0847
Cl5	2.6710	1.7500	2.7458	3.0894		3.6781	2.8328	3.7155	4.1722	2.6987
H6	1.0851	2.0922	2.6923	4.0254	3.6781		1.8644	2.4050	4.6982	4.6593
H7	1.0828	2.1179	3.4605	4.6130	2.8328	1.8644		3.7247	5.5470	4.8483
H8	2.6439	2.1476	1.0882	2.1018	3.7155	2.4050	3.7247		2.4280	3.0789
H9	4.5720	3.4715	2.1028	1.0841	4.1722	4.6982	5.5470	2.4280		1.8565
H10	4.1129	2.7873	2.1174	1.0847	2.6987	4.6593	4.8483	3.0789	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.638	C1	C2	Cl5	119.377
C2	C1	H6	119.344	C2	C1	H7	122.020
C2	C3	C4	126.359	C2	C3	H8	113.633
C3	C2	Cl5	116.985	C3	C4	H9	120.448
C3	C4	H10	121.811	C4	C3	H8	120.008
H6	C1	H7	118.637	H9	C4	H10	117.741

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

using model chemistry: M06-2X/6-31+G**

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	-0.431
2	C	0.066
3	C	-0.152
4	C	-0.405
5	Cl	0.093
6	H	0.163
7	H	0.177
8	H	0.158
9	H	0.160
10	H	0.172

	x	y	z	Total
	1.304	0.947	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	9.469	-1.459	0.000
y	-1.459	12.566	0.000
z	0.000	0.000	5.351

<r²>	153.448
(<r²>)^1/2	12.387

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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