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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	-39.020403
Energy at 298.15K	-39.020221
HF Energy	-38.921294
Nuclear repulsion energy	6.138088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3027	0.99
2	A₁	1163	1101	6.38
3	B₂	3416	3233	1.27

Atom	y (Å)	z (Å)
C1	0.000	0.110
H2	0.988	-0.330
H3	-0.988	-0.330

	C1	H2	H3
C1		1.0817	1.0817
H2	1.0817		1.9767
H3	1.0817	1.9767

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCD/6-31G*

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	-39.008775
Energy at 298.15K
HF Energy	-38.908009
Nuclear repulsion energy	6.182361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3267	3092	0.00
2	Σ_u	3598	3406	42.59
3	Π_u	1112i	1052i	127.02
3	Π_u	1112i	1052i	127.02

	hartrees
Energy at 0K	-38.994682
Energy at 298.15K	-38.994520
HF Energy	-38.871930
Nuclear repulsion energy	5.995755

	C1	H2	H3
C1		1.0699	1.0699
H2	1.0699		2.1399
H3	1.0699	2.1399

	C1	H2	H3
C1		1.1160	1.1160
H2	1.1160		1.7308
H3	1.1160	1.7308

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCD/6-31G*

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)