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	hartrees
Energy at 0K	-615.598271
Energy at 298.15K
HF Energy	-615.598271
Nuclear repulsion energy	196.898501

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'	3206	3157	2.48	72.66	0.73	0.84
2	A'	3194	3145	5.54	71.90	0.64	0.78
3	A'	3108	3061	4.54	278.29	0.10	0.18
4	A'	3108	3060	1.85	11.15	0.58	0.73
5	A'	3091	3044	5.60	40.70	0.61	0.76
6	A'	1646	1621	4.24	301.11	0.22	0.36
7	A'	1598	1574	43.76	28.47	0.25	0.39
8	A'	1427	1405	1.07	63.00	0.35	0.52
9	A'	1379	1358	4.17	5.89	0.41	0.58
10	A'	1297	1277	0.02	47.46	0.24	0.39
11	A'	1204	1185	49.23	8.01	0.50	0.66
12	A'	1019	1003	4.65	4.18	0.53	0.69
13	A'	885	871	11.23	0.84	0.59	0.74
14	A'	609	600	26.03	20.15	0.05	0.10
15	A'	515	507	3.86	6.30	0.54	0.70
16	A'	386	380	1.33	3.17	0.75	0.86
17	A'	244	240	0.14	2.79	0.61	0.75
18	A"	982	967	16.09	0.45	0.75	0.86
19	A"	920	906	35.38	5.64	0.75	0.86
20	A"	866	852	40.38	5.90	0.75	0.86
21	A"	742	730	1.21	0.19	0.75	0.86
22	A"	648	638	0.03	0.14	0.75	0.86
23	A"	411	405	9.32	0.47	0.75	0.86
24	A"	155	153	0.36	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.327	1.884
C2	0.000	0.584
C3	1.368	0.088
C4	1.764	-1.191
Cl5	-1.290	-0.617
H6	0.462	2.630
H7	-1.356	2.222
H8	2.114	0.882
H9	2.820	-1.442
H10	1.052	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3405	2.4694	3.7184	2.6798	1.0857	1.0827	2.6386	4.5787	4.1296
C2	1.3405		1.4551	2.5024	1.7621	2.0977	2.1260	2.1350	3.4721	2.7979
C3	2.4694	1.4551		1.3388	2.7495	2.6988	3.4598	1.0894	2.1093	2.1206
C4	3.7184	2.5024	1.3388		3.1073	4.0368	4.6237	2.1020	1.0849	1.0849
Cl5	2.6798	1.7621	2.7495	3.1073		3.6893	2.8393	3.7191	4.1912	2.7237
H6	1.0857	2.0977	2.6988	4.0368	3.6893		1.8627	2.4055	4.7058	4.6763
H7	1.0827	2.1260	3.4598	4.6237	2.8393	1.8627		3.7194	5.5549	4.8674
H8	2.6386	2.1350	1.0894	2.1020	3.7191	2.4055	3.7194		2.4290	3.0798
H9	4.5787	3.4721	2.1093	1.0849	4.1912	4.7058	5.5549	2.4290		1.8565
H10	4.1296	2.7979	2.1206	1.0849	2.7237	4.6763	4.8674	3.0798	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.037	C1	C2	Cl5	118.845
C2	C1	H6	119.302	C2	C1	H7	122.287
C2	C3	C4	127.137	C2	C3	H8	113.299
C3	C2	Cl5	117.117	C3	C4	H9	120.622
C3	C4	H10	121.724	C4	C3	H8	119.564
H6	C1	H7	118.411	H9	C4	H10	117.654

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.766
2	C	0.921
3	C	-0.111
4	C	-0.704
5	Cl	-0.335
6	H	0.192
7	H	0.254
8	H	0.096
9	H	0.234
10	H	0.219

	x	y	z	Total
	1.210	0.897	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	11.315	-1.693	0.000
y	-1.693	13.549	0.000
z	0.000	0.000	6.732

<r²>	154.156
(<r²>)^1/2	12.416

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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