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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	-38.926908
Energy at 298.15K	-38.926719
HF Energy	-38.926908
Nuclear repulsion energy	6.143699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2995	1.79
2	A₁	1098	1043	7.73
3	B₂	3389	3218	2.10

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.990	-0.325
H3	-0.990	-0.325

	C1	H2	H3
C1		1.0806	1.0806
H2	1.0806		1.9796
H3	1.0806	1.9796

All results from a given calculation for CH₂ (Methylene)

using model chemistry: mPW1PW91/3-21G*

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	-38.917769
Energy at 298.15K
HF Energy	-38.917769
Nuclear repulsion energy	6.188666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3227	3065	0.00
2	Σ_u	3572	3392	27.67
3	Π_u	958i	910i	148.42
3	Π_u	958i	910i	148.42

	hartrees
Energy at 0K	-38.889150
Energy at 298.15K	-38.888989
HF Energy	-38.889150
Nuclear repulsion energy	5.940914

Number	Element	Mulliken
1	C	-0.420
2	H	0.210
3	H	0.210

	x	y	z	Total
	0.000	0.000	-0.690	0.690
CHELPG
AIM
ESP

<r²>	6.632
(<r²>)^1/2	2.575

	C1	H2	H3
C1		1.0688	1.0688
H2	1.0688		2.1377
H3	1.0688	2.1377

All results from a given calculation for CH2 (Methylene)

using model chemistry: mPW1PW91/3-21G*

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)