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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	-77.234970
Energy at 298.15K	-77.234643
Nuclear repulsion energy	23.819363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3020	42.75
2	A₁	1736	1652	83.21
3	A₁	1229	1169	24.85
4	B₁	761	724	97.74
5	B₂	3258	3100	19.42
6	B₂	324	308	2.35

Atom	y (Å)	z (Å)
C1	0.000	-0.478
C2	0.000	0.822
H3	0.936	-1.032
H4	-0.936	-1.032

	C1	C2	H3	H4
C1		1.3008	1.0881	1.0881
C2	1.3008		2.0779	2.0779
H3	1.0881	2.0779		1.8728
H4	1.0881	2.0779	1.8728

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: mPW1PW91/6-31G**

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	-77.171958
Energy at 298.15K	-77.172033
HF Energy	-77.171958
Nuclear repulsion energy	23.602051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2936	3.85
2	A₁	1621	1542	3.70
3	A₁	1415	1346	2.25
4	B₁	805	766	16.08
5	B₂	3164	3010	7.25
6	B₂	1001	953	3.77

Atom	y (Å)	z (Å)
C1	0.000	-0.483
C2	0.000	0.833
H3	0.933	-1.050
H4	-0.933	-1.050

	C1	C2	H3	H4
C1		1.3155	1.0920	1.0920
C2	1.3155		2.1013	2.1013
H3	1.0920	2.1013		1.8662
H4	1.0920	2.1013	1.8662

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.613		C2	C1	H4	120.613
H3	C1	H4	118.774

Number	Element	Mulliken
1	C	-0.416
2	C	0.013
3	H	0.201
4	H	0.201

	x	y	z	Total
	0.000	0.000	-2.294	2.294
CHELPG
AIM
ESP

<r²>	17.081
(<r²>)^1/2	4.133

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)