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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.552235
Energy at 298.15K
HF Energy	-190.329400
Nuclear repulsion energy	88.338212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3093	3093	32.84	213.56	0.13	0.23
2	A₁	2318	2318	832.89	31.95	0.37	0.54
3	A₁	1781	1781	23.22	2.59	0.50	0.67
4	A₁	1493	1493	3.75	16.46	0.54	0.71
5	A₁	921	921	5.54	41.99	0.27	0.42
6	B₁	1019	1019	22.03	0.43	0.75	0.86
7	B₁	654	654	24.23	1.06	0.75	0.86
8	B₁	220	220	0.74	3.45	0.75	0.86
9	B₂	3163	3163	12.36	139.68	0.75	0.86
10	B₂	1074	1074	1.80	0.16	0.75	0.86
11	B₂	472	472	13.77	2.03	0.75	0.86
12	B₂	137i	137i	19.04	0.09	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.875
C2	0.000	-0.556
C3	0.000	0.720
O4	0.000	1.897
H5	0.923	-2.454
H6	-0.923	-2.454

	C1	C2	C3	O4	H5	H6
C1		1.3188	2.5944	3.7717	1.0893	1.0893
C2	1.3188		1.2757	2.4530	2.1100	2.1100
C3	2.5944	1.2757		1.1773	3.3046	3.3046
O4	3.7717	2.4530	1.1773		4.4472	4.4472
H5	1.0893	2.1100	3.3046	4.4472		1.8459
H6	1.0893	2.1100	3.3046	4.4472	1.8459

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

	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	C3	180.000	C2	C1	H5	122.087
C2	C1	H6	122.087	C2	C3	O4	180.000
H5	C1	H6	115.826

	hartrees
Energy at 0K	-190.553358
Energy at 298.15K
HF Energy	-190.328998
Nuclear repulsion energy	88.563491

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'	3183	3183	10.69	122.87	0.68	0.81
2	A'	3103	3103	30.36	162.65	0.14	0.25
3	A'	2219	2219	829.45	39.70	0.39	0.57
4	A'	1747	1747	7.60	1.46	0.70	0.83
5	A'	1497	1497	1.26	16.78	0.56	0.72
6	A'	1080	1080	17.16	4.71	0.11	0.20
7	A'	942	942	2.66	35.56	0.19	0.33
8	A'	509	509	13.24	5.11	0.57	0.73
9	A'	160	160	22.02	6.43	0.74	0.85
10	A"	1024	1024	23.34	0.65	0.75	0.86
11	A"	709	709	15.28	1.83	0.75	0.86
12	A"	276	276	1.90	4.75	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.016	-1.511
C2	0.000	-0.656
C3	-0.350	0.597
O4	-0.863	1.650
H5	2.059	-1.195
H6	0.847	-2.585

	C1	C2	C3	O4	H5	H6
C1		1.3285	2.5127	3.6775	1.0894	1.0870
C2	1.3285		1.3009	2.4617	2.1280	2.1075
C3	2.5127	1.3009		1.1708	3.0024	3.4004
O4	3.6775	2.4617	1.1708		4.0775	4.5674
H5	1.0894	2.1280	3.0024	4.0775		1.8440
H6	1.0870	2.1075	3.4004	4.5674	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	145.730	C2	C1	H5	123.001
C2	C1	H6	121.170	C2	C3	O4	169.680
H5	C1	H6	115.829

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)