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	hartrees
Energy at 0K	-615.569945
Energy at 298.15K
HF Energy	-615.569945
Nuclear repulsion energy	198.059497

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'	3260	3146	1.11	67.93	0.73	0.85
2	A'	3248	3135	2.93	67.11	0.63	0.77
3	A'	3163	3052	3.78	263.24	0.11	0.19
4	A'	3161	3051	0.35	11.76	0.32	0.48
5	A'	3150	3040	2.83	26.91	0.73	0.84
6	A'	1703	1644	4.86	332.97	0.22	0.35
7	A'	1650	1592	43.70	18.39	0.27	0.43
8	A'	1448	1397	1.43	58.79	0.36	0.53
9	A'	1402	1353	7.61	5.05	0.43	0.61
10	A'	1315	1269	0.10	41.03	0.25	0.40
11	A'	1238	1195	48.17	10.01	0.47	0.64
12	A'	1034	998	4.86	4.21	0.52	0.68
13	A'	904	873	9.61	0.73	0.71	0.83
14	A'	640	618	22.85	16.30	0.05	0.09
15	A'	525	507	1.63	6.96	0.45	0.62
16	A'	387	373	1.60	2.86	0.75	0.86
17	A'	242	234	0.13	2.44	0.62	0.76
18	A"	1009	974	14.33	0.86	0.75	0.86
19	A"	959	926	40.64	5.34	0.75	0.86
20	A"	910	878	41.52	5.95	0.75	0.86
21	A"	765	738	1.13	0.32	0.75	0.86
22	A"	669	646	0.02	0.16	0.75	0.86
23	A"	423	408	9.86	0.51	0.75	0.86
24	A"	155	149	0.37	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.312	1.876
C2	0.000	0.581
C3	1.364	0.078
C4	1.742	-1.198
Cl5	-1.284	-0.603
H6	0.480	2.614
H7	-1.336	2.221
H8	2.115	0.862
H9	2.791	-1.462
H10	1.020	-2.004

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3316	2.4578	3.6963	2.6626	1.0826	1.0799	2.6309	4.5571	4.1021
C2	1.3316		1.4537	2.4894	1.7469	2.0883	2.1148	2.1340	3.4586	2.7793
C3	2.4578	1.4537		1.3302	2.7340	2.6854	3.4466	1.0860	2.0993	2.1101
C4	3.6963	2.4894	1.3302		3.0835	4.0146	4.5994	2.0930	1.0818	1.0821
Cl5	2.6626	1.7469	2.7340	3.0835		3.6687	2.8246	3.7017	4.1642	2.6965
H6	1.0826	2.0883	2.6854	4.0146	3.6687		1.8574	2.3967	4.6851	4.6492
H7	1.0799	2.1148	3.4466	4.5994	2.8246	1.8574		3.7090	5.5307	4.8373
H8	2.6309	2.1340	1.0860	2.0930	3.7017	2.3967	3.7090		2.4198	3.0680
H9	4.5571	3.4586	2.0993	1.0818	4.1642	4.6851	5.5307	2.4198		1.8516
H10	4.1021	2.7793	2.1101	1.0821	2.6965	4.6492	4.8373	3.0680	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.820	C1	C2	Cl5	119.127
C2	C1	H6	119.410	C2	C1	H7	122.207
C2	C3	C4	126.757	C2	C3	H8	113.542
C3	C2	Cl5	117.053	C3	C4	H9	120.647
C3	C4	H10	121.685	C4	C3	H8	119.701
H6	C1	H7	118.384	H9	C4	H10	117.668

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

using model chemistry: B3PW91/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	-0.941
2	C	0.890
3	C	-0.197
4	C	-0.858
5	Cl	-0.351
6	H	0.272
7	H	0.348
8	H	0.210
9	H	0.310
10	H	0.318

	x	y	z	Total
	1.207	0.896	0.000	1.503
CHELPG
AIM
ESP

	x	y	z
x	10.740	-1.571	0.000
y	-1.571	13.148	0.000
z	0.000	0.000	6.510

<r²>	152.401
(<r²>)^1/2	12.345

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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