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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	-39.158524
Energy at 298.15K	-39.158330
HF Energy	-39.158524
Nuclear repulsion energy	6.135149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3026	0.99
2	A₁	1065	1025	12.01
3	B₂	3381	3255	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.104
H2	0.998	-0.312
H3	-0.998	-0.312

	C1	H2	H3
C1		1.0818	1.0818
H2	1.0818		1.9967
H3	1.0818	1.9967

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYPultrafine/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	-39.150626
Energy at 298.15K
HF Energy	-39.150626
Nuclear repulsion energy	6.180324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3225	3105	0.00
2	Σ_u	3564	3431	52.42
3	Π_u	933i	898i	150.17
3	Π_u	933i	898i	150.17

	hartrees
Energy at 0K	-39.138075
Energy at 298.15K
Nuclear repulsion energy

Number	Element	Mulliken
1	C	-0.318
2	H	0.159
3	H	0.159

	x	y	z	Total
	0.000	0.000	-0.712	0.712
CHELPG
AIM
ESP

<r²>	6.911
(<r²>)^1/2	2.629

	C1	H2	H3
C1		1.0703	1.0703
H2	1.0703		2.1406
H3	1.0703	2.1406

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYPultrafine/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)