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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	-39.131728
Energy at 298.15K	-39.131538
HF Energy	-39.087967
Nuclear repulsion energy	6.180114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3040	0.36
2	A₁	1083	1039	8.71
3	B₂	3392	3254	0.54

Atom	y (Å)	z (Å)
C1	0.000	0.104
H2	0.990	-0.312
H3	-0.990	-0.312

	C1	H2	H3
C1		1.0739	1.0739
H2	1.0739		1.9805
H3	1.0739	1.9805

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	-39.123396
Energy at 298.15K
HF Energy	-39.078868
Nuclear repulsion energy	6.224284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3243	3112	0.00
2	Σ_u	3570	3425	58.18
3	Π_u	970i	931i	102.96
4	Π_u	970i	931i	102.96

	hartrees
Energy at 0K	-39.112988
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0627	1.0627
H2	1.0627		2.1255
H3	1.0627	2.1255

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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)