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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	-39.151175
Energy at 298.15K	-39.150973
HF Energy	-39.151175
Nuclear repulsion energy	6.103017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3001	0.20
2	A₁	1019	979	15.71
3	B₂	3379	3248	2.37

Atom	y (Å)	z (Å)
C1	0.000	0.102
H2	1.007	-0.307
H3	-1.007	-0.307

	C1	H2	H3
C1		1.0873	1.0873
H2	1.0873		2.0142
H3	1.0873	2.0142

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/SDD

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	-39.144613
Energy at 298.15K
HF Energy	-39.144613
Nuclear repulsion energy	6.157072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3192	3069	0.00
2	Σ_u	3565	3427	27.74
3	Π_u	839i	806i	226.35
3	Π_u	839i	806i	226.35

	hartrees
Energy at 0K	-39.121543
Energy at 298.15K	-39.121378
HF Energy	-39.121543
Nuclear repulsion energy	5.919588

Number	Element	Mulliken
1	C	-0.415
2	H	0.207
3	H	0.207

	x	y	z	Total
	0.000	0.000	-0.823	0.823
CHELPG
AIM
ESP

<r²>	6.777
(<r²>)^1/2	2.603

	C1	H2	H3
C1		1.0743	1.0743
H2	1.0743		2.1487
H3	1.0743	2.1487

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/SDD

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)