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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	-39.104979
Energy at 298.15K	-39.104790
HF Energy	-39.074305
Nuclear repulsion energy	6.093453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3023	2.02
2	A₁	1097	1051	9.65
3	B₂	3399	3256	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	1.001	-0.323
H3	-1.001	-0.323

	C1	H2	H3
C1		1.0894	1.0894
H2	1.0894		2.0012
H3	1.0894	2.0012

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP/cc-pVDZ

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	-39.095534
Energy at 298.15K
HF Energy	-39.064542
Nuclear repulsion energy	6.145832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3234	3098	0.00
2	Σ_u	3590	3438	62.79
3	Π_u	1004i	961i	94.92
3	Π_u	1004i	961i	94.92

	hartrees
Energy at 0K	-39.083698
Energy at 298.15K
Nuclear repulsion energy

Number	Element	Mulliken
1	C	-0.159
2	H	0.079
3	H	0.079

	x	y	z	Total
	0.000	0.000	-0.599	0.599
CHELPG
AIM
ESP

<r²>	6.734
(<r²>)^1/2	2.595

	C1	H2	H3
C1		1.0763	1.0763
H2	1.0763		2.1526
H3	1.0763	2.1526

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP/cc-pVDZ

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)