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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	-76.488792
Energy at 298.15K	-76.488675
HF Energy	-76.333548
Nuclear repulsion energy	23.609441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3033	45.27
2	A₁	1642	1567	80.05
3	A₁	1330	1270	19.11
4	B₁	843	804	133.11
5	B₂	3258	3109	19.87
6	B₂	510	487	1.91

Atom	y (Å)	z (Å)
C1	0.000	-0.485
C2	0.000	0.833
H3	0.933	-1.044
H4	-0.933	-1.044

	C1	C2	H3	H4
C1		1.3174	1.0880	1.0880
C2	1.3174		2.0963	2.0963
H3	1.0880	2.0963		1.8660
H4	1.0880	2.0963	1.8660

All results from a given calculation for CCH₂ (vinylidene)

using model chemistry: MP2/3-21G

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	-76.427902
Energy at 298.15K	-76.428039
HF Energy	-76.311926
Nuclear repulsion energy	23.558304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2991	1.69
2	A₁	1582	1510	0.00
3	A₁	1490	1422	7.57
4	B₁	975	930	53.13
5	B₂	3206	3060	7.00
6	B₂	1095	1045	4.39

Atom	y (Å)	z (Å)
C1	0.000	-0.484
C2	0.000	0.837
H3	0.925	-1.058
H4	-0.925	-1.058

	C1	C2	H3	H4
C1		1.3204	1.0887	1.0887
C2	1.3204		2.1085	2.1085
H3	1.0887	2.1085		1.8497
H4	1.0887	2.1085	1.8497

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C2	C1	H3	120.964		C2	C1	H4	120.964
H3	C1	H4	118.073

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: MP2/3-21G

States and conformations

State 1 (1A1)

State 2 (3B2)

All results from a given calculation for CCH₂ (vinylidene)

State 1 (¹A₁)

State 2 (³B₂)