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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	-39.153504
Energy at 298.15K	-39.153309
HF Energy	-39.153504
Nuclear repulsion energy	6.082969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	3021	2.11
2	A₁	1051	1020	11.13
3	B₂	3363	3263	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	1.006	-0.317
H3	-1.006	-0.317

	C1	H2	H3
C1		1.0911	1.0911
H2	1.0911		2.0117
H3	1.0911	2.0117

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/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	-39.145459
Energy at 298.15K
HF Energy	-39.145459
Nuclear repulsion energy	6.137775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3200	3104	0.00
2	Σ_u	3558	3452	54.69
3	Π_u	932i	904i	91.30
3	Π_u	932i	904i	91.30

	hartrees
Energy at 0K	-39.133884
Energy at 298.15K	-39.133720
HF Energy	-39.133884
Nuclear repulsion energy	5.940511

Number	Element	Mulliken
1	C	-0.147
2	H	0.074
3	H	0.074

	x	y	z	Total
	0.000	0.000	-0.594	0.594
CHELPG
AIM
ESP

<r²>	6.725
(<r²>)^1/2	2.593

	C1	H2	H3
C1		1.0777	1.0777
H2	1.0777		2.1554
H3	1.0777	2.1554

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/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)