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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	-39.149570
Energy at 298.15K	-39.149379
HF Energy	-39.149570
Nuclear repulsion energy	6.149890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3013	0.57
2	A₁	1081	1032	10.51
3	B₂	3389	3234	0.69

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.992	-0.320
H3	-0.992	-0.320

	C1	H2	H3
C1		1.0794	1.0794
H2	1.0794		1.9835
H3	1.0794	1.9835

All results from a given calculation for CH₂ (Methylene)

using model chemistry: mPW1PW91/6-311G*

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	-39.141588
Energy at 298.15K
HF Energy	-39.141588
Nuclear repulsion energy	6.195002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3231	3084	0.00
2	Σ_u	3570	3407	43.51
3	Π_u	953i	910i	130.35
3	Π_u	953i	910i	130.35

	hartrees
Energy at 0K	-39.121158
Energy at 298.15K	-39.120995
HF Energy	-39.121158
Nuclear repulsion energy	6.010914

Number	Element	Mulliken
1	C	-0.473
2	H	0.236
3	H	0.236

	x	y	z	Total
	0.000	0.000	-0.675	0.675
CHELPG
AIM
ESP

<r²>	6.718
(<r²>)^1/2	2.592

	C1	H2	H3
C1		1.0678	1.0678
H2	1.0678		2.1355
H3	1.0678	2.1355

All results from a given calculation for CH2 (Methylene)

using model chemistry: mPW1PW91/6-311G*

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)