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	hartrees
Energy at 0K	-615.562602
Energy at 298.15K
HF Energy	-615.562602
Nuclear repulsion energy	198.504204

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'	3298	3158	1.28	65.02	0.74	0.85
2	A'	3285	3146	3.50	63.87	0.64	0.78
3	A'	3195	3060	4.46	211.46	0.13	0.23
4	A'	3193	3058	0.22	22.27	0.19	0.32
5	A'	3182	3047	2.97	23.49	0.70	0.82
6	A'	1734	1661	4.48	226.07	0.27	0.43
7	A'	1677	1606	29.80	8.01	0.30	0.47
8	A'	1450	1389	1.13	50.18	0.41	0.58
9	A'	1407	1348	8.80	2.82	0.44	0.61
10	A'	1315	1259	0.20	25.97	0.36	0.53
11	A'	1244	1192	48.18	9.70	0.43	0.60
12	A'	1030	986	5.90	3.91	0.61	0.76
13	A'	909	871	8.57	0.23	0.73	0.85
14	A'	653	625	23.59	12.50	0.09	0.17
15	A'	524	502	0.90	6.00	0.52	0.69
16	A'	382	366	2.07	3.27	0.75	0.86
17	A'	241	231	0.10	2.26	0.67	0.80
18	A"	1024	981	13.08	0.63	0.75	0.86
19	A"	962	921	30.42	1.32	0.75	0.86
20	A"	915	876	41.21	1.38	0.75	0.86
21	A"	775	742	0.72	9.40	0.75	0.86
22	A"	679	650	0.06	1.47	0.75	0.86
23	A"	424	406	4.78	3.48	0.75	0.86
24	A"	155	148	0.22	1.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.309	1.875
C2	0.000	0.580
C3	1.362	0.072
C4	1.731	-1.204
Cl5	-1.280	-0.596
H6	0.485	2.610
H7	-1.331	2.222
H8	2.114	0.855
H9	2.778	-1.478
H10	1.004	-2.005

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3305	2.4579	3.6936	2.6547	1.0823	1.0797	2.6291	4.5570	4.0960
C2	1.3305		1.4536	2.4865	1.7385	2.0867	2.1138	2.1318	3.4572	2.7739
C3	2.4579	1.4536		1.3286	2.7246	2.6853	3.4462	1.0857	2.0992	2.1078
C4	3.6936	2.4865	1.3286		3.0716	4.0128	4.5957	2.0943	1.0816	1.0819
Cl5	2.6547	1.7385	2.7246	3.0716		3.6599	2.8193	3.6909	4.1519	2.6832
H6	1.0823	2.0867	2.6853	4.0128	3.6599		1.8570	2.3949	4.6869	4.6445
H7	1.0797	2.1138	3.4462	4.5957	2.8193	1.8570		3.7068	5.5294	4.8297
H8	2.6291	2.1318	1.0857	2.0943	3.6909	2.3949	3.7068		2.4250	3.0679
H9	4.5570	3.4572	2.0992	1.0816	4.1519	4.6869	5.5294	2.4250		1.8506
H10	4.0960	2.7739	2.1078	1.0819	2.6832	4.6445	4.8297	3.0679	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.914	C1	C2	Cl5	119.171
C2	C1	H6	119.374	C2	C1	H7	122.229
C2	C3	C4	126.625	C2	C3	H8	113.386
C3	C2	Cl5	116.916	C3	C4	H9	120.790
C3	C4	H10	121.616	C4	C3	H8	119.989
H6	C1	H7	118.397	H9	C4	H10	117.594

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

using model chemistry: B1B95/6-31G(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	-0.395
2	C	0.240
3	C	-0.054
4	C	-0.344
5	Cl	-0.151
6	H	0.141
7	H	0.155
8	H	0.121
9	H	0.137
10	H	0.151

	x	y	z	Total
	1.257	0.889	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	9.275	-1.373	0.000
y	-1.373	11.682	0.000
z	0.000	0.000	4.012

<r²>	151.310
(<r²>)^1/2	12.301

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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