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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	-39.054711
Energy at 298.15K	-39.054525
HF Energy	-38.927456
Nuclear repulsion energy	6.152968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3024	2.08
2	A₁	1125	1066	7.01
3	B₂	3417	3237	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.989	-0.324
H3	-0.989	-0.324

	C1	H2	H3
C1		1.0790	1.0790
H2	1.0790		1.9771
H3	1.0790	1.9771

All results from a given calculation for CH₂ (Methylene)

using model chemistry: QCISD/6-31G(2df,p)

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	-39.044539
Energy at 298.15K
HF Energy	-38.914597
Nuclear repulsion energy	6.202518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3257	3085	0.00
2	Σ_u	3596	3407	61.40
3	Π_u	1041i	986i	112.14
4	Π_u	1041i	986i	112.14

	hartrees
Energy at 0K	-39.035415
Energy at 298.15K	-39.035254
HF Energy	-38.880638
Nuclear repulsion energy	6.016371

	C1	H2	H3
C1		1.0665	1.0665
H2	1.0665		2.1329
H3	1.0665	2.1329

	C1	H2	H3
C1		1.1126	1.1126
H2	1.1126		1.7137
H3	1.1126	1.7137

All results from a given calculation for CH2 (Methylene)

using model chemistry: QCISD/6-31G(2df,p)

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)