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	hartrees
Energy at 0K	-615.203986
Energy at 298.15K
HF Energy	-615.203986
Nuclear repulsion energy	195.871491

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'	3208	3189	1.17	79.67	0.74	0.85
2	A'	3195	3176	3.12	83.40	0.64	0.78
3	A'	3098	3080	4.27	267.89	0.13	0.23
4	A'	3096	3078	0.25	17.44	0.23	0.38
5	A'	3085	3067	3.37	28.38	0.67	0.80
6	A'	1656	1646	3.42	235.62	0.27	0.43
7	A'	1600	1591	35.36	12.26	0.26	0.41
8	A'	1381	1373	1.80	42.64	0.44	0.61
9	A'	1339	1331	7.99	3.01	0.38	0.55
10	A'	1260	1253	0.29	25.74	0.37	0.54
11	A'	1197	1190	51.11	8.81	0.46	0.63
12	A'	991	986	6.61	4.65	0.58	0.73
13	A'	877	872	7.45	0.48	0.60	0.75
14	A'	622	618	25.49	14.03	0.12	0.22
15	A'	509	506	1.52	6.00	0.58	0.73
16	A'	377	374	1.55	4.58	0.74	0.85
17	A'	238	236	0.12	2.92	0.68	0.81
18	A"	969	964	13.91	0.80	0.75	0.86
19	A"	899	894	26.75	1.05	0.75	0.86
20	A"	841	836	36.30	1.17	0.75	0.86
21	A"	735	731	0.59	11.11	0.75	0.86
22	A"	641	637	0.01	1.12	0.75	0.86
23	A"	411	408	6.41	3.76	0.75	0.86
24	A"	159	158	0.22	2.80	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.329	1.898
C2	0.000	0.587
C3	1.373	0.087
C4	1.765	-1.204
Cl5	-1.291	-0.617
H6	0.472	2.651
H7	-1.372	2.237
H8	2.131	0.889
H9	2.832	-1.466
H10	1.032	-2.023

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3516	2.4852	3.7422	2.6935	1.0996	1.0967	2.6587	4.6158	4.1503
C2	1.3516		1.4614	2.5144	1.7659	2.1177	2.1457	2.1523	3.4978	2.8066
C3	2.4852	1.4614		1.3489	2.7561	2.7179	3.4867	1.1032	2.1306	2.1375
C4	3.7422	2.5144	1.3489		3.1119	4.0660	4.6559	2.1243	1.0988	1.0995
Cl5	2.6935	1.7659	2.7561	3.1119		3.7143	2.8557	3.7391	4.2096	2.7150
H6	1.0996	2.1177	2.7179	4.0660	3.7143		1.8900	2.4203	4.7455	4.7077
H7	1.0967	2.1457	3.4867	4.6559	2.8557	1.8900		3.7533	5.6020	4.8912
H8	2.6587	2.1523	1.1032	2.1243	3.7391	2.4203	3.7533		2.4568	3.1124
H9	4.6158	3.4978	2.1306	1.0988	4.2096	4.7455	5.6020	2.4568		1.8846
H10	4.1503	2.8066	2.1375	1.0995	2.7150	4.7077	4.8912	3.1124	1.8846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.079	C1	C2	Cl5	118.940
C2	C1	H6	119.169	C2	C1	H7	122.073
C2	C3	C4	126.890	C2	C3	H8	113.380
C3	C2	Cl5	116.980	C3	C4	H9	120.683
C3	C4	H10	121.287	C4	C3	H8	119.730
H6	C1	H7	118.758	H9	C4	H10	118.029

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.078
2	C	-0.173
3	C	0.009
4	C	0.018
5	Cl	-0.074
6	H	0.034
7	H	0.039
8	H	-0.004
9	H	0.036
10	H	0.038

	x	y	z	Total
	1.143	0.822	0.000	1.408
CHELPG
AIM
ESP

	x	y	z
x	9.740	-1.578	0.000
y	-1.578	12.213	0.000
z	0.000	0.000	3.413

<r²>	155.060
(<r²>)^1/2	12.452

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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