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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	-39.105576
Energy at 298.15K	-39.105387
HF Energy	-39.074308
Nuclear repulsion energy	6.094862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3027	2.04
2	A₁	1098	1052	9.68
3	B₂	3401	3260	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	1.000	-0.323
H3	-1.000	-0.323

	C1	H2	H3
C1		1.0891	1.0891
H2	1.0891		2.0008
H3	1.0891	2.0008

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	-39.096143
Energy at 298.15K
HF Energy	-39.064544
Nuclear repulsion energy	6.147003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3236	3102	0.00
2	Σ_u	3591	3442	62.90
3	Π_u	1003i	962i	94.97
3	Π_u	1003i	962i	94.97

	hartrees
Energy at 0K	-39.084292
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0761	1.0761
H2	1.0761		2.1522
H3	1.0761	2.1522

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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)