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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	1	yes	C2V	¹A₁

	hartrees
Energy at 0K	-1795.837073
Energy at 298.15K	-1795.838286
Nuclear repulsion energy	72.492243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3553	2901	0.09
2	A₁	1759	1436	1.86
3	A₁	659	538	88.45
4	B₁	505	413	3.21
5	B₂	3690	3013	2.40
6	B₂	511	417	3.56

Atom	y (Å)	z (Å)
Zn1	0.000	0.405
C2	0.000	-1.361
H3	0.882	-1.994
H4	-0.882	-1.994

	Zn1	C2	H3	H4
Zn1		1.7665	2.5562	2.5562
C2	1.7665		1.0853	1.0853
H3	2.5562	1.0853		1.7635
H4	2.5562	1.0853	1.7635

All results from a given calculation for ZnCH₂ (Zinc methylene)

using model chemistry: HF/STO-3G

States and conformations

State 1 (³B₁)

State 2 (¹A₁)

	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	-1795.754572
Energy at 298.15K	-1795.756166
Nuclear repulsion energy	75.898218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3588	2929	38.48
2	A₁	1720	1404	5.50
3	A₁	926	756	5.29
4	B₁	1013	827	34.93
5	B₂	3719	3037	0.07
6	B₂	582	475	14.41

Atom	y (Å)	z (Å)
Zn1	0.000	0.386
C2	0.000	-1.290
H3	0.884	-1.914
H4	-0.884	-1.914

	Zn1	C2	H3	H4
Zn1		1.6756	2.4640	2.4640
C2	1.6756		1.0823	1.0823
H3	2.4640	1.0823		1.7680
H4	2.4640	1.0823	1.7680

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	125.663		Zn1	C2	H4	125.663
H3	C2	H4	108.674

Number	Element	Mulliken
1	Zn	0.344
2	C	-0.393
3	H	0.025
4	H	0.025

	x	y	z	Total
	0.000	0.000	-0.899	0.899
CHELPG
AIM
ESP

<r²>	38.483
(<r²>)^1/2	6.204

All results from a given calculation for ZnCH2 (Zinc methylene)

using model chemistry: HF/STO-3G

States and conformations

State 1 (3B1)

State 2 (1A1)

All results from a given calculation for ZnCH₂ (Zinc methylene)

State 1 (³B₁)

State 2 (¹A₁)