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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	-38.936057
Energy at 298.15K	-38.935868
HF Energy	-38.936057
Nuclear repulsion energy	6.134114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3000	1.51
2	A₁	1101	1059	6.97
3	B₂	3355	3228	2.96

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.992	-0.325
H3	-0.992	-0.325

	C1	H2	H3
C1		1.0823	1.0823
H2	1.0823		1.9836
H3	1.0823	1.9836

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYP/3-21G*

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	-38.926911
Energy at 298.15K
HF Energy	-38.926911
Nuclear repulsion energy	6.186223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3205	3083	0.00
2	Σ_u	3554	3419	26.92
3	Π_u	962i	926i	150.76
3	Π_u	962i	926i	150.76

	hartrees
Energy at 0K	-38.908123
Energy at 298.15K	-38.907962
HF Energy	-38.908123
Nuclear repulsion energy	5.931629

Number	Element	Mulliken
1	C	-0.385
2	H	0.192
3	H	0.192

	x	y	z	Total
	0.000	0.000	-0.689	0.689
CHELPG
AIM
ESP

<r²>	6.639
(<r²>)^1/2	2.577

	C1	H2	H3
C1		1.0693	1.0693
H2	1.0693		2.1385
H3	1.0693	2.1385

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYP/3-21G*

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)