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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	-39.145740
Energy at 298.15K	-39.145550
HF Energy	-39.145740
Nuclear repulsion energy	6.149256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3028	2.36
2	A₁	1088	1039	8.19
3	B₂	3408	3254	0.00

Atom	y (Å)	z (Å)
C1	0.000	0.106
H2	0.992	-0.319
H3	-0.992	-0.319

	C1	H2	H3
C1		1.0795	1.0795
H2	1.0795		1.9842
H3	1.0795	1.9842

All results from a given calculation for CH₂ (Methylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-39.136948
Energy at 298.15K
HF Energy	-39.136948
Nuclear repulsion energy	6.200793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3251	3104	0.00
2	Σ_u	3594	3431	52.78
3	Π_u	970i	926i	102.84
4	Π_u	970i	926i	102.84

	hartrees
Energy at 0K	-39.116831
Energy at 298.15K	-39.116668
HF Energy	-39.116831
Nuclear repulsion energy	5.998498

Number	Element	Mulliken
1	C	-0.366
2	H	0.183
3	H	0.183

	x	y	z	Total
	0.000	0.000	-0.602	0.602
CHELPG
AIM
ESP

<r²>	6.574
(<r²>)^1/2	2.564

	C1	H2	H3
C1		1.0668	1.0668
H2	1.0668		2.1335
H3	1.0668	2.1335

All results from a given calculation for CH2 (Methylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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)