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	hartrees
Energy at 0K	-615.320476
Energy at 298.15K
HF Energy	-615.320476
Nuclear repulsion energy	198.438575

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'	3274	3146	1.09	68.88	0.74	0.85
2	A'	3262	3134	3.00	70.14	0.62	0.77
3	A'	3174	3051	4.46	259.89	0.14	0.25
4	A'	3172	3048	0.03	4.33	0.69	0.82
5	A'	3163	3040	2.23	28.92	0.50	0.67
6	A'	1719	1652	4.62	290.53	0.26	0.41
7	A'	1663	1598	41.03	13.65	0.27	0.42
8	A'	1448	1392	1.54	48.41	0.43	0.60
9	A'	1403	1348	9.42	3.62	0.42	0.59
10	A'	1316	1265	0.19	31.91	0.30	0.47
11	A'	1249	1201	48.44	11.28	0.44	0.61
12	A'	1035	995	5.58	4.81	0.54	0.70
13	A'	910	874	8.96	0.43	0.75	0.86
14	A'	652	627	22.27	12.57	0.11	0.20
15	A'	529	508	1.14	6.62	0.51	0.68
16	A'	388	373	1.77	3.62	0.75	0.86
17	A'	245	235	0.13	2.39	0.68	0.81
18	A"	1017	977	15.09	1.27	0.75	0.86
19	A"	963	926	40.64	2.55	0.75	0.86
20	A"	914	878	45.10	2.85	0.75	0.86
21	A"	773	742	1.07	4.30	0.75	0.86
22	A"	677	651	0.01	0.50	0.75	0.86
23	A"	427	410	8.60	1.50	0.75	0.86
24	A"	158	152	0.32	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.306	1.875
C2	0.000	0.580
C3	1.362	0.073
C4	1.731	-1.204
Cl5	-1.282	-0.597
H6	0.492	2.607
H7	-1.328	2.223
H8	2.117	0.854
H9	2.779	-1.475
H10	1.002	-2.003

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3306	2.4549	3.6911	2.6573	1.0829	1.0803	2.6290	4.5534	4.0924
C2	1.3306		1.4533	2.4854	1.7397	2.0866	2.1130	2.1350	3.4558	2.7704
C3	2.4549	1.4533		1.3290	2.7274	2.6795	3.4437	1.0862	2.0985	2.1076
C4	3.6911	2.4854	1.3290		3.0735	4.0075	4.5936	2.0935	1.0821	1.0826
Cl5	2.6573	1.7397	2.7274	3.0735		3.6623	2.8201	3.6957	4.1544	2.6818
H6	1.0829	2.0866	2.6795	4.0075	3.6623		1.8602	2.3909	4.6793	4.6389
H7	1.0803	2.1130	3.4437	4.5936	2.8201	1.8602		3.7074	5.5264	4.8259
H8	2.6290	2.1350	1.0862	2.0935	3.6957	2.3909	3.7074		2.4211	3.0674
H9	4.5534	3.4558	2.0985	1.0821	4.1544	4.6793	5.5264	2.4211		1.8541
H10	4.0924	2.7704	2.1076	1.0826	2.6818	4.6389	4.8259	3.0674	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.668	C1	C2	Cl5	119.271
C2	C1	H6	119.307	C2	C1	H7	122.079
C2	C3	C4	126.519	C2	C3	H8	113.647
C3	C2	Cl5	117.061	C3	C4	H9	120.647
C3	C4	H10	121.500	C4	C3	H8	119.834
H6	C1	H7	118.614	H9	C4	H10	117.853

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

using model chemistry: PBE1PBE/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	-0.281
2	C	0.118
3	C	-0.092
4	C	-0.260
5	Cl	-0.120
6	H	0.124
7	H	0.134
8	H	0.125
9	H	0.126
10	H	0.126

	x	y	z	Total
	1.195	0.865	0.000	1.476
CHELPG
AIM
ESP

	x	y	z
x	9.822	-1.516	0.000
y	-1.516	12.489	0.000
z	0.000	0.000	4.850

<r²>	151.771
(<r²>)^1/2	12.320

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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