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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	-39.136888
Energy at 298.15K	-39.136698
HF Energy	-39.136888
Nuclear repulsion energy	6.138123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3039	1.87
2	A₁	1101	1053	8.28
3	B₂	3402	3255	1.18

Atom	y (Å)	z (Å)
C1	0.000	0.108
H2	0.992	-0.323
H3	-0.992	-0.323

	C1	H2	H3
C1		1.0815	1.0815
H2	1.0815		1.9843
H3	1.0815	1.9843

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3PW91/6-31G*

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	-39.127662
Energy at 298.15K
HF Energy	-39.127662
Nuclear repulsion energy	6.183636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3257	3116	0.00
2	Σ_u	3585	3430	39.24
3	Π_u	979i	936i	122.96
3	Π_u	979i	936i	122.96

	hartrees
Energy at 0K	-39.107148
Energy at 298.15K	-39.106986
HF Energy	-39.107148
Nuclear repulsion energy	5.980550

Number	Element	Mulliken
1	C	-0.368
2	H	0.184
3	H	0.184

	x	y	z	Total
	0.000	0.000	-0.649	0.649
CHELPG
AIM
ESP	0.000	0.000	-0.707	0.707

<r²>	6.604
(<r²>)^1/2	2.570

	C1	H2	H3
C1		1.0697	1.0697
H2	1.0697		2.1394
H3	1.0697	2.1394

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3PW91/6-31G*

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)