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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	-39.066894
Energy at 298.15K	-39.066710
HF Energy	-38.940407
Nuclear repulsion energy	6.189511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3044	0.49
2	A₁	1135	1078	7.11
3	B₂	3441	3268	1.00

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.983	-0.321
H3	-0.983	-0.321

	C1	H2	H3
C1		1.0726	1.0726
H2	1.0726		1.9670
H3	1.0726	1.9670

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2/aug-cc-pVQZ

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	-39.056705
Energy at 298.15K
HF Energy	-38.928447
Nuclear repulsion energy	6.234378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3283	3118	0.00
2	Σ_u	3631	3449	70.58
3	Π_u	1061i	1008i	105.13
4	Π_u	1061i	1008i	105.13

	hartrees
Energy at 0K	-39.044750
Energy at 298.15K	-39.044587
HF Energy	-38.895543
Nuclear repulsion energy	6.067131

	C1	H2	H3
C1		1.0610	1.0610
H2	1.0610		2.1220
H3	1.0610	2.1220

	C1	H2	H3
C1		1.1027	1.1027
H2	1.1027		1.7162
H3	1.1027	1.7162

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2/aug-cc-pVQZ

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)