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	hartrees
Energy at 0K	-615.322338
Energy at 298.15K
HF Energy	-615.322338
Nuclear repulsion energy	198.438110

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'	3273	3147	0.94	67.01	0.74	0.85
2	A'	3261	3135	2.42	66.91	0.62	0.76
3	A'	3174	3052	3.98	261.73	0.11	0.20
4	A'	3172	3049	0.01	5.50	0.56	0.72
5	A'	3162	3041	2.03	29.12	0.50	0.67
6	A'	1716	1650	5.01	348.70	0.21	0.35
7	A'	1660	1596	43.58	16.19	0.29	0.45
8	A'	1448	1392	1.61	56.68	0.37	0.54
9	A'	1403	1349	8.87	4.54	0.45	0.62
10	A'	1315	1264	0.19	39.15	0.25	0.40
11	A'	1248	1200	47.84	10.07	0.47	0.64
12	A'	1034	995	4.84	4.27	0.52	0.68
13	A'	910	875	9.07	0.66	0.69	0.82
14	A'	651	626	21.87	15.38	0.05	0.09
15	A'	528	508	1.20	7.16	0.42	0.59
16	A'	388	373	1.66	2.78	0.75	0.86
17	A'	245	235	0.14	2.34	0.62	0.77
18	A"	1015	976	14.01	0.93	0.75	0.86
19	A"	964	927	41.60	5.39	0.75	0.86
20	A"	915	880	42.26	6.05	0.75	0.86
21	A"	771	741	1.19	0.31	0.75	0.86
22	A"	675	649	0.01	0.16	0.75	0.86
23	A"	426	409	10.17	0.50	0.75	0.86
24	A"	158	152	0.40	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.306	1.875
C2	0.000	0.580
C3	1.362	0.074
C4	1.731	-1.203
Cl5	-1.281	-0.597
H6	0.491	2.607
H7	-1.329	2.223
H8	2.117	0.854
H9	2.779	-1.474
H10	1.002	-2.003

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3308	2.4551	3.6914	2.6572	1.0829	1.0803	2.6292	4.5534	4.0928
C2	1.3308		1.4531	2.4854	1.7398	2.0864	2.1132	2.1348	3.4556	2.7706
C3	2.4551	1.4531		1.3294	2.7272	2.6794	3.4438	1.0861	2.0984	2.1080
C4	3.6914	2.4854	1.3294		3.0731	4.0077	4.5939	2.0938	1.0821	1.0826
Cl5	2.6572	1.7398	2.7272	3.0731		3.6621	2.8201	3.6954	4.1540	2.6816
H6	1.0829	2.0864	2.6794	4.0077	3.6621		1.8603	2.3910	4.6792	4.6391
H7	1.0803	2.1132	3.4438	4.5939	2.8201	1.8603		3.7076	5.5264	4.8262
H8	2.6292	2.1348	1.0861	2.0938	3.6954	2.3910	3.7076		2.4209	3.0677
H9	4.5534	3.4556	2.0984	1.0821	4.1540	4.6792	5.5264	2.4209		1.8542
H10	4.0928	2.7706	2.1080	1.0826	2.6816	4.6391	4.8262	3.0677	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.686	C1	C2	Cl5	119.260
C2	C1	H6	119.283	C2	C1	H7	122.090
C2	C3	C4	126.509	C2	C3	H8	113.649
C3	C2	Cl5	117.055	C3	C4	H9	120.616
C3	C4	H10	121.514	C4	C3	H8	119.842
H6	C1	H7	118.627	H9	C4	H10	117.870

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

using model chemistry: PBE1PBE/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	-0.964
2	C	0.807
3	C	-0.255
4	C	-0.906
5	Cl	-0.317
6	H	0.296
7	H	0.388
8	H	0.241
9	H	0.360
10	H	0.350

	x	y	z	Total
	1.196	0.884	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	10.663	-1.553	0.000
y	-1.553	13.139	0.000
z	0.000	0.000	6.509

<r²>	151.903
(<r²>)^1/2	12.325

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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