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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	-39.021357
Energy at 298.15K	-39.021173
HF Energy	-38.921259
Nuclear repulsion energy	6.133167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3032	0.87
2	A₁	1150	1095	6.40
3	B₂	3397	3235	1.62

Atom	y (Å)	z (Å)
C1	0.000	0.110
H2	0.990	-0.329
H3	-0.990	-0.329

	C1	H2	H3
C1		1.0826	1.0826
H2	1.0826		1.9793
H3	1.0826	1.9793

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD/6-31G*

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	-39.010211
Energy at 298.15K
HF Energy	-38.907961
Nuclear repulsion energy	6.172141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3236	3082	0.00
2	Σ_u	3560	3390	39.32
3	Π_u	1083i	1031i	125.31
3	Π_u	1083i	1031i	125.31

	hartrees
Energy at 0K	-38.995803
Energy at 298.15K	-38.995641
HF Energy	-38.871858
Nuclear repulsion energy	5.988419

	C1	H2	H3
C1		1.0717	1.0717
H2	1.0717		2.1434
H3	1.0717	2.1434

	C1	H2	H3
C1		1.1174	1.1174
H2	1.1174		1.7309
H3	1.1174	1.7309

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD/6-31G*

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)