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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	-263.980614
Energy at 298.15K	-263.979300
HF Energy	-263.276071
Nuclear repulsion energy	122.422183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2369	2224	0.00
2	Σ_g	811	762	0.00
3	Σ_u	2458	2307	4125.64
4	Σ_u	1720	1614	116.37
5	Π_g	603	566	0.00
5	Π_g	603	566	0.00
6	Π_u	583	547	93.13
6	Π_u	583	547	93.13
7	Π_u	73	69	0.40
7	Π_u	73	69	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.276
C3	0.000	0.000	-1.276
O4	0.000	0.000	2.440
O5	0.000	0.000	-2.440

	C1	C2	C3	O4	O5
C1		1.2760	1.2760	2.4396	2.4396
C2	1.2760		2.5521	1.1635	3.7156
C3	1.2760	2.5521		3.7156	1.1635
O4	2.4396	1.1635	3.7156		4.8791
O5	2.4396	3.7156	1.1635	4.8791

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

using model chemistry: MP3/6-31G*

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	-263.980910
Energy at 298.15K	-263.979945
HF Energy	-263.275264
Nuclear repulsion energy	123.284019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2358	2214	89.50
2	A₁	912	856	10.64
3	A₁	565	530	56.99
4	A₁	85	80	0.06
5	A₂	595	559	0.00
6	B₁	570	535	86.03
7	B₂	2379	2233	3567.97
8	B₂	1656	1554	20.21
9	B₂	594	557	12.32

Atom	y (Å)	z (Å)
C1	0.000	0.496
C2	1.218	0.066
C3	-1.218	0.066
O4	2.339	-0.236
O5	-2.339	-0.236

	C1	C2	C3	O4	O5
C1		1.2914	1.2914	2.4506	2.4506
C2	1.2914		2.4360	1.1609	3.5698
C3	1.2914	2.4360		3.5698	1.1609
O4	2.4506	1.1609	3.5698		4.6779
O5	2.4506	3.5698	1.1609	4.6779

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	175.658		C1	C3	O5	175.658
C2	C1	C3	141.171

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

using model chemistry: MP3/6-31G*

States and conformations

Conformer 1 (D*H)

Conformer 2 (C2V)

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