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	hartrees
Energy at 0K	-615.266629
Energy at 298.15K
HF Energy	-615.266629
Nuclear repulsion energy	197.122066

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'	3192	3192	1.34	71.17	0.73	0.84
2	A'	3179	3179	3.45	72.08	0.62	0.76
3	A'	3092	3092	2.13	172.49	0.12	0.22
4	A'	3089	3089	1.55	111.87	0.12	0.21
5	A'	3076	3076	4.34	36.86	0.64	0.78
6	A'	1642	1642	3.49	260.32	0.25	0.39
7	A'	1592	1592	43.48	22.63	0.24	0.39
8	A'	1403	1403	1.42	50.23	0.38	0.55
9	A'	1359	1359	6.82	4.08	0.36	0.53
10	A'	1274	1274	0.11	33.97	0.29	0.45
11	A'	1202	1202	48.45	8.98	0.51	0.68
12	A'	1003	1003	5.31	4.58	0.50	0.67
13	A'	880	880	9.53	0.50	0.54	0.70
14	A'	624	624	23.69	14.68	0.09	0.17
15	A'	513	513	1.61	6.84	0.51	0.67
16	A'	378	378	1.54	4.07	0.75	0.85
17	A'	237	237	0.10	2.71	0.66	0.80
18	A"	973	973	16.45	0.94	0.75	0.86
19	A"	911	911	35.00	3.11	0.75	0.86
20	A"	858	858	42.70	2.62	0.75	0.86
21	A"	740	740	0.86	3.57	0.75	0.86
22	A"	647	647	0.01	0.15	0.75	0.86
23	A"	414	414	8.80	0.72	0.75	0.86
24	A"	158	158	0.34	0.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.315	1.888
C2	0.000	0.582
C3	1.366	0.078
C4	1.748	-1.207
Cl5	-1.287	-0.605
H6	0.484	2.630
H7	-1.345	2.236
H8	2.123	0.868
H9	2.804	-1.475
H10	1.019	-2.017

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3435	2.4704	3.7199	2.6764	1.0901	1.0873	2.6425	4.5867	4.1269
C2	1.3435		1.4562	2.5016	1.7512	2.1043	2.1319	2.1421	3.4775	2.7919
C3	2.4704	1.4562		1.3408	2.7399	2.7003	3.4653	1.0942	2.1163	2.1238
C4	3.7199	2.5016	1.3408		3.0943	4.0403	4.6287	2.1092	1.0891	1.0899
Cl5	2.6764	1.7512	2.7399	3.0943		3.6884	2.8422	3.7148	4.1823	2.7038
H6	1.0901	2.1043	2.7003	4.0403	3.6884		1.8707	2.4063	4.7154	4.6780
H7	1.0873	2.1319	3.4653	4.6287	2.8422	1.8707		3.7279	5.5665	4.8661
H8	2.6425	2.1421	1.0942	2.1092	3.7148	2.4063	3.7279		2.4404	3.0896
H9	4.5867	3.4775	2.1163	1.0891	4.1823	4.7154	5.5665	2.4404		1.8655
H10	4.1269	2.7919	2.1238	1.0899	2.7038	4.6780	4.8661	3.0896	1.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.812	C1	C2	Cl5	119.138
C2	C1	H6	119.330	C2	C1	H7	122.228
C2	C3	C4	126.802	C2	C3	H8	113.500
C3	C2	Cl5	117.050	C3	C4	H9	120.782
C3	C4	H10	121.451	C4	C3	H8	119.697
H6	C1	H7	118.442	H9	C4	H10	117.767

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.208
2	C	0.133
3	C	-0.118
4	C	-0.167
5	Cl	-0.107
6	H	0.090
7	H	0.105
8	H	0.089
9	H	0.101
10	H	0.083

	x	y	z	Total
	1.105	0.808	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	10.509	-1.680	0.000
y	-1.680	13.021	0.000
z	0.000	0.000	5.571

<r²>	153.698
(<r²>)^1/2	12.398

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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