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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	-39.068886
Energy at 298.15K	-39.068704
HF Energy	-38.937593
Nuclear repulsion energy	6.176242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	2998	0.40
2	A₁	1158	1081	5.33
3	B₂	3440	3212	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.984	-0.324
H3	-0.984	-0.324

	C1	H2	H3
C1		1.0749	1.0749
H2	1.0749		1.9688
H3	1.0749	1.9688

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP3=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	-39.057597
Energy at 298.15K
HF Energy	-38.925873
Nuclear repulsion energy	6.224097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3293	3074	0.00
2	Σ_u	3637	3396	63.98
3	Π_u	1137i	1062i	149.04
3	Π_u	1137i	1062i	149.04

	hartrees
Energy at 0K	-39.043553
Energy at 298.15K	-39.043389
HF Energy	-38.890640
Nuclear repulsion energy	6.045897

	C1	H2	H3
C1		1.0628	1.0628
H2	1.0628		2.1255
H3	1.0628	2.1255

	C1	H2	H3
C1		1.1069	1.1069
H2	1.1069		1.7135
H3	1.1069	1.7135

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP3=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)