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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	-39.123288
Energy at 298.15K	-39.123098
HF Energy	-39.123288
Nuclear repulsion energy	6.141933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3016	2.03
2	A₁	1095	1045	8.76
3	B₂	3395	3242	0.69

Atom	y (Å)	z (Å)
C1	0.000	0.107
H2	0.993	-0.320
H3	-0.993	-0.320

	C1	H2	H3
C1		1.0808	1.0808
H2	1.0808		1.9856
H3	1.0808	1.9856

All results from a given calculation for CH₂ (Methylene)

using model chemistry: B1B95/6-31G**

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	-39.110533
Energy at 298.15K
HF Energy	-39.110533
Nuclear repulsion energy	6.191944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3263	3115	0.00
2	Σ_u	3596	3434	41.01
3	Π_u	1001i	955i	128.18
3	Π_u	1001i	955i	128.18

	hartrees
Energy at 0K	-39.099406
Energy at 298.15K	-39.099243
HF Energy	-39.099406
Nuclear repulsion energy	5.993640

Number	Element	Mulliken
1	C	-0.281
2	H	0.140
3	H	0.140

	x	y	z	Total
	0.000	0.000	-0.635	0.635
CHELPG
AIM
ESP

<r²>	6.592
(<r²>)^1/2	2.567

	C1	H2	H3
C1		1.0683	1.0683
H2	1.0683		2.1366
H3	1.0683	2.1366

All results from a given calculation for CH2 (Methylene)

using model chemistry: B1B95/6-31G**

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)