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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	-39.168744
Energy at 298.15K	-39.168550
HF Energy	-39.168744
Nuclear repulsion energy	6.159574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3017	0.71
2	A₁	1057	1022	11.19
3	B₂	3360	3248	0.03

Atom	y (Å)	z (Å)
C1	0.000	0.103
H2	0.995	-0.310
H3	-0.995	-0.310

	C1	H2	H3
C1		1.0774	1.0774
H2	1.0774		1.9902
H3	1.0774	1.9902

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-39.161119
Energy at 298.15K
HF Energy	-39.161119
Nuclear repulsion energy	6.207019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3204	3097	0.00
2	Σ_u	3545	3427	53.07
3	Π_u	927i	896i	107.38
3	Π_u	927i	896i	107.38

	hartrees
Energy at 0K	-39.149995
Energy at 298.15K	-39.149832
HF Energy	-39.149995
Nuclear repulsion energy	6.026075

Number	Element	Mulliken
1	C	-0.284
2	H	0.142
3	H	0.142

	x	y	z	Total
	0.000	0.000	-0.619	0.619
CHELPG
AIM
ESP

<r²>	6.782
(<r²>)^1/2	2.604

	C1	H2	H3
C1		1.0657	1.0657
H2	1.0657		2.1314
H3	1.0657	2.1314

All results from a given calculation for CH2 (Methylene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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)