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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₂

	hartrees
Energy at 0K	-77.039843
Energy at 298.15K	-77.039658
HF Energy	-76.773067
Nuclear repulsion energy	23.695032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3027	32.28
2	A₁	1699	1607	78.18
3	A₁	1277	1207	13.92
4	B₁	784	741	101.11
5	B₂	3298	3118	9.65
6	B₂	453	429	8.50

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.828
H3	0.936	-1.033
H4	-0.936	-1.033

	C1	C2	H3	H4
C1		1.3127	1.0851	1.0851
C2	1.3127		2.0834	2.0834
H3	1.0851	2.0834		1.8726
H4	1.0851	2.0834	1.8726

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: QCISD/6-31+G**

States and conformations

State 1 (¹A₁)

State 2 (³B₂)

	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	-76.971587
Energy at 298.15K	-76.971669
HF Energy	-76.741289
Nuclear repulsion energy	23.447542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2970	4.80
2	A₁	1586	1499	3.78
3	A₁	1450	1371	1.78
4	B₁	806	762	16.85
5	B₂	3229	3052	5.85
6	B₂	1032	975	3.24

Atom	y (Å)	z (Å)
C1	0.000	-0.490
C2	0.000	0.841
H3	0.932	-1.051
H4	-0.932	-1.051

	C1	C2	H3	H4
C1		1.3312	1.0872	1.0872
C2	1.3312		2.1085	2.1085
H3	1.0872	2.1085		1.8632
H4	1.0872	2.1085	1.8632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.357		C2	C1	H4	120.357
H3	C1	H4	119.285

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: QCISD/6-31+G**

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)