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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	-77.242334
Energy at 298.15K	-77.242031
Nuclear repulsion energy	23.826745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3013	48.57
2	A₁	1732	1649	92.44
3	A₁	1222	1163	26.21
4	B₁	769	731	114.21
5	B₂	3252	3095	23.29
6	B₂	343	326	4.26

Atom	y (Å)	z (Å)
C1	0.000	-0.478
C2	0.000	0.822
H3	0.939	-1.030
H4	-0.939	-1.030

	C1	C2	H3	H4
C1		1.2999	1.0889	1.0889
C2	1.2999		2.0762	2.0762
H3	1.0889	2.0762		1.8773
H4	1.0889	2.0762	1.8773

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: mPW1PW91/6-31+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	-77.177027
Energy at 298.15K	-77.177103
HF Energy	-77.177027
Nuclear repulsion energy	23.579255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	2938	3.77
2	A₁	1608	1531	3.12
3	A₁	1408	1340	2.29
4	B₁	807	768	14.49
5	B₂	3168	3015	3.49
6	B₂	999	951	6.11

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.834
H3	0.935	-1.049
H4	-0.935	-1.049

	C1	C2	H3	H4
C1		1.3176	1.0919	1.0919
C2	1.3176		2.1015	2.1015
H3	1.0919	2.1015		1.8691
H4	1.0919	2.1015	1.8691

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.458		C2	C1	H4	120.458
H3	C1	H4	119.083

Number	Element	Mulliken
1	C	-0.115
2	C	-0.333
3	H	0.224
4	H	0.224

	x	y	z	Total
	0.000	0.000	-2.481	2.481
CHELPG
AIM
ESP

<r²>	17.484
(<r²>)^1/2	4.181

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: mPW1PW91/6-31+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)