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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

	hartrees
Energy at 0K	-1071.457731
Energy at 298.15K	-1071.460301
HF Energy	-1070.707570
Nuclear repulsion energy	263.819247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3039	0.98
2	A'	3080	2893	34.18
3	A'	1769	1662	112.86
4	A'	1430	1343	1.18
5	A'	1263	1186	9.19
6	A'	1109	1042	21.62
7	A'	820	770	18.62
8	A'	449	422	4.13
9	A'	336	316	23.49
10	A'	266	250	2.01
11	A"	1309	1229	26.71
12	A"	1038	975	26.95
13	A"	789	741	99.00
14	A"	290	273	3.03
15	A"	75	71	9.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.382	-0.025	0.000
C2	-0.172	1.387	0.000
H3	1.466	0.002	0.000
Cl4	-0.172	-0.840	1.470
Cl5	-0.172	-0.840	-1.470
O6	0.551	2.369	0.000
H7	-1.270	1.451	0.000

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5171	1.0849	1.7696	1.7696	2.3998	2.2156
C2	1.5171		2.1456	2.6686	2.6686	1.2192	1.0998
H3	1.0849	2.1456		2.3569	2.3569	2.5375	3.0966
Cl4	1.7696	2.6686	2.3569		2.9392	3.6029	2.9354
Cl5	1.7696	2.6686	2.3569	2.9392		3.6029	2.9354
O6	2.3998	1.2192	2.5375	3.6029	3.6029		2.0391
H7	2.2156	1.0998	3.0966	2.9354	2.9354	2.0391

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	122.200	C1	C2	H7	114.764
C2	C1	H3	109.981	C2	C1	Cl4	108.328
C2	C1	Cl5	108.328	H3	C1	Cl4	108.947
H3	C1	Cl5	108.947	Cl4	C1	Cl5	112.294
O6	C2	H7	123.036

	hartrees
Energy at 0K	-1071.454850
Energy at 298.15K
HF Energy	-1070.704090
Nuclear repulsion energy	266.403902

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	3180	2987	5.08	80.57	0.19	0.32
2	A	3068	2882	44.27	126.19	0.30	0.46
3	A	1778	1670	95.70	12.45	0.39	0.56
4	A	1428	1342	10.66	4.19	0.43	0.60
5	A	1306	1227	17.90	4.42	0.63	0.77
6	A	1277	1199	9.57	6.45	0.75	0.86
7	A	1064	999	14.41	2.18	0.37	0.54
8	A	968	909	6.30	5.93	0.60	0.75
9	A	859	807	73.55	6.99	0.69	0.81
10	A	674	633	30.28	9.30	0.09	0.16
11	A	624	586	25.45	5.18	0.58	0.74
12	A	360	338	0.90	3.63	0.19	0.32
13	A	286	269	3.16	3.91	0.68	0.81
14	A	227	213	3.34	1.12	0.68	0.81
15	A	79	74	11.60	1.93	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-0.031	0.507
C2	-0.731	-1.264	0.173
H3	0.215	0.030	1.588
Cl4	1.731	-0.289	-0.162
Cl5	-0.638	1.454	-0.057
O6	-1.853	-1.231	-0.294
H7	-0.221	-2.208	0.418

	C1	C2	H3	Cl4	Cl5	O6	H7
C1		1.5265	1.0890	1.7783	1.7526	2.4315	2.2029
C2	1.5265		2.1387	2.6694	2.7294	1.2161	1.1003
H3	1.0890	2.1387		2.3379	2.3367	3.0677	2.5627
Cl4	1.7783	2.6694	2.3379		2.9429	3.7087	2.7981
Cl5	1.7526	2.7294	2.3367	2.9429		2.9565	3.7158
O6	2.4315	1.2161	3.0677	3.7087	2.9565		2.0315
H7	2.2029	1.1003	2.5627	2.7981	3.7158	2.0315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	124.507	C1	C2	H7	112.991
C2	C1	H3	108.557	C2	C1	Cl4	107.509
C2	C1	Cl5	112.502	H3	C1	Cl4	106.769
H3	C1	Cl5	108.361	Cl4	C1	Cl5	112.914
O6	C2	H7	122.490

All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for CHCl₂CHO (dichloroacetaldehyde)