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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
1	2	no	D*H	³Σ_g
2	1	no	C2V	¹A₁

	hartrees
Energy at 0K	-39.113653
Energy at 298.15K	-39.113465
HF Energy	-39.079249
Nuclear repulsion energy	6.156882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3161	0.50
2	A₁	1112	1112	9.93
3	B₂	3393	3393	0.56

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.989	-0.321
H3	-0.989	-0.321

	C1	H2	H3
C1		1.0782	1.0782
H2	1.0782		1.9789
H3	1.0782	1.9789

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

State 1 (³B₁) , Conformer 1 (C2V)

State 1 (³Σ_g) , Conformer 2 (D*H)

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 () , Conformer 2 ()

	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	-39.104270
Energy at 298.15K
HF Energy	-39.069272
Nuclear repulsion energy	6.204922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3238	3238	0.00
2	Σ_u	3580	3580	50.72
3	Π_u	1007i	1007i	139.20
3	Π_u	1007i	1007i	139.20

	hartrees
Energy at 0K	-39.092055
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0660	1.0660
H2	1.0660		2.1321
H3	1.0660	2.1321

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

State 1 (3B1) , Conformer 1 (C2V)

State 1 (3Σg) , Conformer 2 (D*H)

State 2 (1A1) , Conformer 1 (C2V)

State 2 () , Conformer 2 ()

All results from a given calculation for CH₂ (Methylene)

State 1 (³B₁) , Conformer 1 (C2V)

State 1 (³Σ_g) , Conformer 2 (D*H)

State 2 (¹A₁) , Conformer 1 (C2V)