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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
1	2	no	D*H	³Σ_g

	hartrees
Energy at 0K	-39.110035
Energy at 298.15K
HF Energy	-39.077118
Nuclear repulsion energy	6.108143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3029	0.31
2	A₁	1078	1037	8.90
3	B₂	3394	3266	0.27

Atom	y (Å)	z (Å)
C1	0.000	0.105
H2	1.002	-0.315
H3	-1.002	-0.315

	C1	H2	H3
C1		1.0866	1.0866
H2	1.0866		2.0039
H3	1.0866	2.0039

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

	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	-39.101386
Energy at 298.15K
HF Energy	-39.068041
Nuclear repulsion energy	6.157024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3225	3103	0.00
2	Σ_u	3582	3447	58.03
3	Π_u	984i	947i	102.24
3	Π_u	984i	947i	102.24

	C1	H2	H3
C1		1.0743	1.0743
H2	1.0743		2.1487
H3	1.0743	2.1487

All results from a given calculation for CH2 (Methylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D*H)

All results from a given calculation for CH₂ (Methylene)