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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D*H	¹Σ_g
1	2	yes	C2V	¹A₁

	hartrees
Energy at 0K	-263.675045
Energy at 298.15K
HF Energy	-263.129864
Nuclear repulsion energy	119.524455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2133	2041	0.00	90.57	0.29	0.46
2	Σ_g	744	712	0.00	83.92	0.29	0.45
3	Σ_u	2420	2315	2269.21	0.00	0.00	0.00
4	Σ_u	1516	1450	119.81	0.00	0.00	0.00
5	Π_g	481	461	0.00	0.02	0.75	0.86
5	Π_g	481	461	0.00	0.02	0.75	0.86
6	Π_u	333	318	38.32	0.00	0.00	0.00
6	Π_u	333	318	38.32	0.00	0.00	0.00
7	Π_u	218i	209i	9.07	0.00	0.00	0.00
7	Π_u	218i	209i	9.07	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.288
C3	0.000	0.000	-1.288
O4	0.000	0.000	2.497
O5	0.000	0.000	-2.497

	C1	C2	C3	O4	O5
C1		1.2876	1.2876	2.4974	2.4974
C2	1.2876		2.5752	1.2098	3.7850
C3	1.2876	2.5752		3.7850	1.2098
O4	2.4974	1.2098	3.7850		4.9947
O5	2.4974	3.7850	1.2098	4.9947

All results from a given calculation for C₃O₂ (Carbon suboxide)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-263.675333
Energy at 298.15K	-263.674167
HF Energy	-263.128563
Nuclear repulsion energy	119.575586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2130	2038	7.17
2	A₁	756	724	0.99
3	A₁	548	524	49.29
4	A₁	135	129	0.16
5	A₂	492	471	0.00
6	B₁	435	416	49.07
7	B₂	2405	2301	2225.11
8	B₂	1509	1444	111.03
9	B₂	507	485	1.61

Atom	y (Å)	z (Å)
C1	0.000	0.184
C2	1.280	0.020
C3	-1.280	0.020
O4	2.485	-0.084
O5	-2.485	-0.084

	C1	C2	C3	O4	O5
C1		1.2906	1.2906	2.4998	2.4998
C2	1.2906		2.5604	1.2097	3.7671
C3	1.2906	2.5604		3.7671	1.2097
O4	2.4998	1.2097	3.7671		4.9710
O5	2.4998	3.7671	1.2097	4.9710

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	180.000		C1	C3	O5	180.000
C2	C1	C3	180.000

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O4	177.624		C1	C3	O5	177.624
C2	C1	C3	165.422

All results from a given calculation for C3O2 (Carbon suboxide)

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

All results from a given calculation for C₃O₂ (Carbon suboxide)