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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	yes	C2V	¹A₁

	hartrees
Energy at 0K	-39.052705
Energy at 298.15K	-39.052524
HF Energy	-38.937607
Nuclear repulsion energy	6.183083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3072	0.51
2	A₁	1162	1107	5.55
3	B₂	3457	3293	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.983	-0.324
H3	-0.983	-0.324

	C1	H2	H3
C1		1.0738	1.0738
H2	1.0738		1.9659
H3	1.0738	1.9659

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2=FULL/TZVP

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	-39.041330
Energy at 298.15K
HF Energy	-38.925876
Nuclear repulsion energy	6.228895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3302	3145	0.00
2	Σ_u	3647	3475	70.12
3	Π_u	1136i	1082i	147.06
3	Π_u	1136i	1082i	147.06

	hartrees
Energy at 0K	-39.023493
Energy at 298.15K	-39.023329
HF Energy	-38.890725
Nuclear repulsion energy	6.059403

	C1	H2	H3
C1		1.0619	1.0619
H2	1.0619		2.1239
H3	1.0619	2.1239

	C1	H2	H3
C1		1.1042	1.1042
H2	1.1042		1.7145
H3	1.1042	1.7145

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2=FULL/TZVP

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)