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	hartrees
Energy at 0K	-615.245211
Energy at 298.15K
HF Energy	-615.245211
Nuclear repulsion energy	198.177800

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'	3292	3151	0.94	64.36	0.74	0.85
2	A'	3280	3139	2.91	63.62	0.64	0.78
3	A'	3190	3053	3.88	222.77	0.13	0.23
4	A'	3188	3051	0.11	9.31	0.32	0.48
5	A'	3177	3040	2.54	22.86	0.69	0.82
6	A'	1731	1656	4.18	231.78	0.27	0.43
7	A'	1673	1601	31.50	9.05	0.30	0.46
8	A'	1449	1387	1.34	50.21	0.41	0.58
9	A'	1406	1346	9.62	2.81	0.43	0.60
10	A'	1316	1259	0.10	26.52	0.36	0.53
11	A'	1247	1193	48.80	10.06	0.44	0.61
12	A'	1032	987	6.24	4.04	0.59	0.75
13	A'	912	873	8.40	0.23	0.73	0.84
14	A'	655	627	22.88	12.56	0.09	0.17
15	A'	527	505	0.96	6.01	0.52	0.69
16	A'	387	370	1.92	3.29	0.75	0.86
17	A'	245	234	0.10	2.29	0.68	0.81
18	A"	1022	978	14.27	0.62	0.75	0.86
19	A"	959	918	31.49	1.57	0.75	0.86
20	A"	911	872	43.09	1.59	0.75	0.86
21	A"	774	741	0.79	9.18	0.75	0.86
22	A"	678	649	0.06	1.47	0.75	0.86
23	A"	425	407	5.21	3.45	0.75	0.86
24	A"	156	149	0.23	1.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.877
C2	0.000	0.580
C3	1.363	0.071
C4	1.735	-1.208
Cl5	-1.283	-0.596
H6	0.489	2.614
H7	-1.332	2.227
H8	2.117	0.855
H9	2.784	-1.480
H10	1.007	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3333	2.4609	3.6999	2.6582	1.0850	1.0823	2.6317	4.5642	4.1054
C2	1.3333		1.4552	2.4910	1.7400	2.0916	2.1184	2.1352	3.4634	2.7806
C3	2.4609	1.4552		1.3312	2.7283	2.6890	3.4518	1.0885	2.1032	2.1128
C4	3.6999	2.4910	1.3312		3.0786	4.0192	4.6047	2.0983	1.0842	1.0847
Cl5	2.6582	1.7400	2.7283	3.0786		3.6659	2.8235	3.6967	4.1617	2.6920
H6	1.0850	2.0916	2.6890	4.0192	3.6659		1.8616	2.3964	4.6930	4.6544
H7	1.0823	2.1184	3.4518	4.6047	2.8235	1.8616		3.7122	5.5395	4.8416
H8	2.6317	2.1352	1.0885	2.0983	3.6967	2.3964	3.7122		2.4287	3.0749
H9	4.5642	3.4634	2.1032	1.0842	4.1617	4.6930	5.5395	2.4287		1.8552
H10	4.1054	2.7806	2.1128	1.0847	2.6920	4.6544	4.8416	3.0749	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.839	C1	C2	Cl5	119.164
C2	C1	H6	119.388	C2	C1	H7	122.215
C2	C3	C4	126.696	C2	C3	H8	113.375
C3	C2	Cl5	116.997	C3	C4	H9	120.749
C3	C4	H10	121.650	C4	C3	H8	119.929
H6	C1	H7	118.397	H9	C4	H10	117.601

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.423
2	C	0.229
3	C	-0.070
4	C	-0.373
5	Cl	-0.142
6	H	0.157
7	H	0.169
8	H	0.136
9	H	0.152
10	H	0.165

	x	y	z	Total
	1.265	0.891	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	9.305	-1.410	0.000
y	-1.410	11.757	0.000
z	0.000	0.000	4.037

<r²>	151.804
(<r²>)^1/2	12.321

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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