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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	-39.025270
Energy at 298.15K	-39.025087
HF Energy	-38.928116
Nuclear repulsion energy	6.100261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3053	0.18
2	A₁	1138	1092	6.24
3	B₂	3420	3280	0.08

Atom	y (Å)	z (Å)
C1	0.000	0.109
H2	0.997	-0.328
H3	-0.997	-0.328

	C1	H2	H3
C1		1.0883	1.0883
H2	1.0883		1.9931
H3	1.0883	1.9931

All results from a given calculation for CH₂ (Methylene)

using model chemistry: MP2/aug-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	-39.014193
Energy at 298.15K
HF Energy	-38.916194
Nuclear repulsion energy	6.147396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3255	3122	0.00
2	Σ_u	3611	3463	63.18
3	Π_u	1092i	1047i	105.68
3	Π_u	1092i	1047i	105.68

	hartrees
Energy at 0K	-38.999960
Energy at 298.15K	-38.999796
HF Energy	-38.884130
Nuclear repulsion energy	5.977653

	C1	H2	H3
C1		1.0760	1.0760
H2	1.0760		2.1520
H3	1.0760	2.1520

	C1	H2	H3
C1		1.1195	1.1195
H2	1.1195		1.7340
H3	1.1195	1.7340

All results from a given calculation for CH2 (Methylene)

using model chemistry: MP2/aug-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)