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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	1	no	C2V	¹A₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1818.282570
Energy at 298.15K	-1818.283851
HF Energy	-1818.282570
Nuclear repulsion energy	65.976349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3020	2984	21.08
2	A₁	1263	1248	24.56
3	A₁	488	482	19.40
4	B₁	609	602	60.63
5	B₂	3137	3099	4.54
6	B₂	518	512	1.90

Atom	y (Å)	z (Å)
Zn1	0.000	0.447
C2	0.000	-1.528
H3	0.921	-2.121
H4	-0.921	-2.121

	Zn1	C2	H3	H4
Zn1		1.9756	2.7283	2.7283
C2	1.9756		1.0953	1.0953
H3	2.7283	1.0953		1.8425
H4	2.7283	1.0953	1.8425

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (³B₁) , Conformer 1 (C2V)

State 1 () , Conformer 2 ()

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 (¹A^') , Conformer 2 (CS)

	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	-1818.276829
Energy at 298.15K	-1818.278260
HF Energy	-1818.276829
Nuclear repulsion energy	68.363808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2924	2889	21.25
2	A	2849	2814	25.24
3	A	1297	1281	2.89
4	A	724	715	238.13
5	A	663	655	29.77
6	A	492	486	8.73

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.430	-0.000	-0.004
C2	1.491	-0.002	0.110
H3	1.959	0.913	-0.260
H4	2.002	-0.889	-0.268

	Zn1	C2	H3	H4
Zn1		1.9251	2.5707	2.6035
C2	1.9251		1.0921	1.0921
H3	2.5707	1.0921		1.8033
H4	2.6035	1.0921	1.8033

	hartrees
Energy at 0K	-1818.276828
Energy at 298.15K	-1818.278260
HF Energy	-1818.276828
Nuclear repulsion energy	68.366295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2847	2812	25.29
2	A'	1297	1282	2.84
3	A'	725	716	238.06
4	A'	491	485	8.53
5	A"	2922	2887	21.32
6	A"	665	657	29.74

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.034	-0.424	0.000
C2	-0.034	1.531	0.000
H3	0.616	1.762	0.879
H4	0.616	1.762	-0.879

	Zn1	C2	H3	H4
Zn1		1.9541	2.4435	2.4435
C2	1.9541		1.1178	1.1178
H3	2.4435	1.1178		1.7583
H4	2.4435	1.1178	1.7583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	122.745		Zn1	C2	H4	122.745
H3	C2	H4	114.509

Number	Element	Mulliken
1	Zn	0.126
2	C	-0.273
3	H	0.074
4	H	0.074

	x	y	z	Total
	0.000	0.000	-0.278	0.278
CHELPG
AIM
ESP

<r²>	44.496
(<r²>)^1/2	6.670

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (3B1) , Conformer 1 (C2V)

State 1 () , Conformer 2 ()

State 2 (1A1) , Conformer 1 (C2V)

State 2 (1A') , Conformer 2 (CS)

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

State 1 (³B₁) , Conformer 1 (C2V)

State 2 (¹A₁) , Conformer 1 (C2V)

State 2 (¹A^') , Conformer 2 (CS)