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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	no	C2V	¹A₁

	hartrees
Energy at 0K	-39.110021
Energy at 298.15K	-39.109833
HF Energy	-39.077537
Nuclear repulsion energy	6.159037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3039	0.91
2	A₁	1114	1060	9.18
3	B₂	3429	3261	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.991	-0.317
H3	-0.991	-0.317

	C1	H2	H3
C1		1.0777	1.0777
H2	1.0777		1.9827
H3	1.0777	1.9827

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULL/6-31+G**

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	-39.100714
Energy at 298.15K
HF Energy	-39.068051
Nuclear repulsion energy	6.201663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3270	3110	0.00
2	Σ_u	3607	3430	58.34
3	Π_u	1014i	964i	154.99
3	Π_u	1014i	964i	154.99

	hartrees
Energy at 0K	-39.087541
Energy at 298.15K
Nuclear repulsion energy

	C1	H2	H3
C1		1.0666	1.0666
H2	1.0666		2.1332
H3	1.0666	2.1332

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULL/6-31+G**

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)