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	hartrees
Energy at 0K	-615.498828
Energy at 298.15K
HF Energy	-615.498828
Nuclear repulsion energy	195.969437

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'	3224	3161	4.19	74.37	0.72	0.84
2	A'	3213	3150	8.95	72.51	0.68	0.81
3	A'	3129	3068	5.66	192.09	0.12	0.21
4	A'	3128	3067	3.15	52.49	0.20	0.33
5	A'	3104	3044	8.70	44.48	0.51	0.68
6	A'	1671	1638	3.45	193.71	0.28	0.44
7	A'	1621	1589	31.81	16.57	0.27	0.43
8	A'	1447	1418	0.68	61.48	0.40	0.57
9	A'	1398	1371	3.47	4.22	0.35	0.52
10	A'	1310	1284	0.22	31.39	0.36	0.53
11	A'	1218	1194	53.74	10.51	0.46	0.63
12	A'	1027	1007	7.39	4.45	0.60	0.75
13	A'	893	876	10.46	0.43	0.74	0.85
14	A'	611	599	29.16	15.30	0.13	0.23
15	A'	515	505	3.50	5.48	0.66	0.80
16	A'	388	380	1.37	4.32	0.75	0.86
17	A'	245	240	0.16	2.92	0.69	0.81
18	A"	982	962	18.81	0.51	0.75	0.86
19	A"	902	884	33.68	1.27	0.75	0.86
20	A"	847	830	50.12	1.30	0.75	0.86
21	A"	738	723	0.75	14.94	0.75	0.86
22	A"	646	634	0.20	1.94	0.75	0.86
23	A"	406	398	4.86	4.78	0.75	0.86
24	A"	152	149	0.25	2.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.330	1.892
C2	0.000	0.586
C3	1.374	0.090
C4	1.775	-1.194
Cl5	-1.296	-0.620
H6	0.459	2.644
H7	-1.363	2.233
H8	2.120	0.890
H9	2.836	-1.445
H10	1.066	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3473	2.4796	3.7356	2.6917	1.0902	1.0874	2.6475	4.5995	4.1537
C2	1.3473		1.4603	2.5137	1.7705	2.1091	2.1375	2.1421	3.4877	2.8155
C3	2.4796	1.4603		1.3455	2.7627	2.7128	3.4752	1.0938	2.1199	2.1328
C4	3.7356	2.5137	1.3455		3.1245	4.0575	4.6462	2.1117	1.0896	1.0893
Cl5	2.6917	1.7705	2.7627	3.1245		3.7066	2.8538	3.7353	4.2132	2.7456
H6	1.0902	2.1091	2.7128	4.0575	3.7066		1.8677	2.4164	4.7295	4.7038
H7	1.0874	2.1375	3.4752	4.6462	2.8538	1.8677		3.7331	5.5811	4.8973
H8	2.6475	2.1421	1.0938	2.1117	3.7353	2.4164	3.7331		2.4414	3.0950
H9	4.5995	3.4877	2.1199	1.0896	4.2132	4.7295	5.5811	2.4414		1.8611
H10	4.1537	2.8155	2.1328	1.0893	2.7456	4.7038	4.8973	3.0950	1.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.010	C1	C2	Cl5	118.765
C2	C1	H6	119.455	C2	C1	H7	122.433
C2	C3	C4	127.206	C2	C3	H8	113.225
C3	C2	Cl5	117.225	C3	C4	H9	120.687
C3	C4	H10	121.978	C4	C3	H8	119.569
H6	C1	H7	118.112	H9	C4	H10	117.335

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

using model chemistry: B97D3/6-31G*

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	-0.370
2	C	-0.004
3	C	-0.075
4	C	-0.352
5	Cl	-0.024
6	H	0.167
7	H	0.176
8	H	0.149
9	H	0.156
10	H	0.175

	x	y	z	Total
	1.306	0.937	0.000	1.608
CHELPG
AIM
ESP

	x	y	z
x	9.344	-1.519	0.000
y	-1.519	11.690	0.000
z	0.000	0.000	3.052

<r²>	154.869
(<r²>)^1/2	12.445

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

using model chemistry: B97D3/6-31G*

States and conformations

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