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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	-76.805012
Energy at 298.15K	-76.804878
Nuclear repulsion energy	23.760577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3022	48.61
2	A₁	1701	1624	81.65
3	A₁	1290	1232	32.36
4	B₁	835	797	150.08
5	B₂	3238	3091	24.21
6	B₂	493	470	0.35

Atom	y (Å)	z (Å)
C1	0.000	-0.479
C2	0.000	0.826
H3	0.931	-1.042
H4	-0.931	-1.042

	C1	C2	H3	H4
C1		1.3048	1.0884	1.0884
C2	1.3048		2.0875	2.0875
H3	1.0884	2.0875		1.8625
H4	1.0884	2.0875	1.8625

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: mPW1PW91/3-21G

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	-76.745206
Energy at 298.15K	-76.745314
HF Energy	-76.745206
Nuclear repulsion energy	23.579259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2939	1.36
2	A₁	1599	1526	2.18
3	A₁	1467	1400	4.59
4	B₁	876	836	40.00
5	B₂	3148	3005	6.17
6	B₂	1051	1004	7.52

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.834
H3	0.930	-1.055
H4	-0.930	-1.055

	C1	C2	H3	H4
C1		1.3173	1.0917	1.0917
C2	1.3173		2.1057	2.1057
H3	1.0917	2.1057		1.8597
H4	1.0917	2.1057	1.8597

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	121.176		C2	C1	H4	121.176
H3	C1	H4	117.648

Number	Element	Mulliken
1	C	-0.645
2	C	0.057
3	H	0.294
4	H	0.294

	x	y	z	Total
	0.000	0.000	-2.319	2.319
CHELPG
AIM
ESP

<r²>	17.261
(<r²>)^1/2	4.155

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: mPW1PW91/3-21G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)