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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	-39.164093
Energy at 298.15K	-39.163901
HF Energy	-39.164093
Nuclear repulsion energy	6.134824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3028	2.04
2	A₁	1078	1041	8.36
3	B₂	3375	3257	0.24

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.993	-0.325
H3	-0.993	-0.325

	C1	H2	H3
C1		1.0835	1.0835
H2	1.0835		1.9858
H3	1.0835	1.9858

All results from a given calculation for CH₂ (Methylene)

using model chemistry: TPSSh/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	-39.155526
Energy at 298.15K
HF Energy	-39.155526
Nuclear repulsion energy	6.185066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3229	3116	0.00
2	Σ_u	3567	3442	47.49
3	Π_u	954i	920i	107.60
4	Π_u	954i	920i	107.60

	hartrees
Energy at 0K	-39.134637
Energy at 298.15K	-39.134474
HF Energy	-39.134637
Nuclear repulsion energy	5.979556

	C1	H2	H3
C1		1.0695	1.0695
H2	1.0695		2.1389
H3	1.0695	2.1389

	C1	H2	H3
C1		1.0904	1.0904
H2	1.0904		1.8269
H3	1.0904	1.8269

All results from a given calculation for CH2 (Methylene)

using model chemistry: TPSSh/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)