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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	-190.143909
Energy at 298.15K
HF Energy	-189.557541
Nuclear repulsion energy	87.157831

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	3119	2991	30.71	230.72	0.10	0.18
2	A₁	2285	2192	797.37	58.96	0.49	0.66
3	A₁	1748	1676	22.86	13.45	0.61	0.76
4	A₁	1478	1417	3.39	13.04	0.54	0.70
5	A₁	901	864	2.66	51.36	0.16	0.27
6	B₁	1010	969	23.38	1.18	0.75	0.86
7	B₁	606	581	14.24	0.00	0.75	0.86
8	B₁	182	174	0.93	1.08	0.75	0.86
9	B₂	3208	3076	5.22	125.45	0.75	0.86
10	B₂	1053	1010	2.49	0.00	0.75	0.86
11	B₂	435	417	4.91	1.77	0.75	0.86
12	B₂	248i	238i	18.74	0.46	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.903
C2	0.000	-0.565
C3	0.000	0.731
O4	0.000	1.923
H5	0.934	-2.481
H6	-0.934	-2.481

	C1	C2	C3	O4	H5	H6
C1		1.3382	2.6343	3.8258	1.0982	1.0982
C2	1.3382		1.2960	2.4875	2.1317	2.1317
C3	2.6343	1.2960		1.1915	3.3453	3.3453
O4	3.8258	2.4875	1.1915		4.5018	4.5018
H5	1.0982	2.1317	3.3453	4.5018		1.8675
H6	1.0982	2.1317	3.3453	4.5018	1.8675

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: MP2/aug-cc-pVDZ

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	121.761
C2	C1	H6	121.761	C2	C3	O4	180.000
H5	C1	H6	116.477

	hartrees
Energy at 0K	-190.148951
Energy at 298.15K
HF Energy	-189.557198
Nuclear repulsion energy	87.598757

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'	3233	3100	4.19	95.68	0.70	0.82
2	A'	3134	3005	26.60	161.26	0.10	0.18
3	A'	2147	2059	764.07	79.49	0.54	0.70
4	A'	1687	1617	4.60	3.74	0.62	0.76
5	A'	1479	1418	1.86	11.99	0.58	0.74
6	A'	1078	1034	30.42	7.61	0.03	0.06
7	A'	942	903	1.81	47.23	0.10	0.19
8	A'	525	504	8.65	5.04	0.74	0.85
9	A'	213	204	20.18	4.79	0.74	0.85
10	A"	1019	977	24.66	1.28	0.75	0.86
11	A"	715	686	4.79	0.06	0.75	0.86
12	A"	290	278	3.54	1.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.155	-1.801
C2	-0.436	-0.583
C3	0.000	0.681
O4	0.112	1.858
H5	1.244	-1.939
H6	-0.454	-2.711

	C1	C2	C3	O4	H5	H6
C1		1.3536	2.4867	3.6593	1.0980	1.0955
C2	1.3536		1.3373	2.5022	2.1589	2.1284
C3	2.4867	1.3373		1.1826	2.9000	3.4228
O4	3.6593	2.5022	1.1826		3.9619	4.6047
H5	1.0980	2.1589	2.9000	3.9619		1.8659
H6	1.0955	2.1284	3.4228	4.6047	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	135.073	C2	C1	H5	123.095
C2	C1	H6	120.341	C2	C3	O4	166.417
H5	C1	H6	116.564

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)