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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	-39.041923
Energy at 298.15K	-39.041738
HF Energy	-38.926587
Nuclear repulsion energy	6.070147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	1.31
2	A₁	1130	1130	7.33
3	B₂	3382	3382	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.111
H2	1.000	-0.332
H3	-1.000	-0.332

	C1	H2	H3
C1		1.0938	1.0938
H2	1.0938		2.0004
H3	1.0938	2.0004

All results from a given calculation for CH₂ (Methylene)

using model chemistry: CCSD=FULL/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	-39.031020
Energy at 298.15K
HF Energy	-38.914152
Nuclear repulsion energy	6.113126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3213	3213	0.00
2	Σ_u	3546	3546	58.46
3	Π_u	1058i	1058i	96.11
3	Π_u	1058i	1058i	96.11

	hartrees
Energy at 0K	-39.021399
Energy at 298.15K	-39.021236
HF Energy	-38.880583
Nuclear repulsion energy	5.940699

	C1	H2	H3
C1		1.0821	1.0821
H2	1.0821		2.1641
H3	1.0821	2.1641

	C1	H2	H3
C1		1.1268	1.1268
H2	1.1268		1.7338
H3	1.1268	1.7338

All results from a given calculation for CH2 (Methylene)

using model chemistry: CCSD=FULL/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)