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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	³B₁
2	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-1818.322898
Energy at 298.15K	-1818.324271
Nuclear repulsion energy	68.458295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3006	2989	22.82
2	A₁	1305	1298	22.71
3	A₁	594	590	17.37
4	B₁	648	645	63.61
5	B₂	3107	3090	8.02
6	B₂	514	511	1.04

Atom	y (Å)	z (Å)
Zn1	0.000	0.429
C2	0.000	-1.460
H3	0.918	-2.061
H4	-0.918	-2.061

	Zn1	C2	H3	H4
Zn1		1.8890	2.6545	2.6545
C2	1.8890		1.0978	1.0978
H3	2.6545	1.0978		1.8364
H4	2.6545	1.0978	1.8364

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

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

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	-1818.322857
Energy at 298.15K	-1818.324392
Nuclear repulsion energy	70.618550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2846	2831	21.48
2	A'	1323	1316	1.37
3	A'	775	771	235.52
4	A'	591	588	14.84
5	A"	2912	2896	23.20
6	A"	696	692	44.91

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.033	-0.405	0.000
C2	-0.033	1.451	0.000
H3	0.601	1.720	0.880
H4	0.601	1.720	-0.880

	Zn1	C2	H3	H4
Zn1		1.8559	2.3856	2.3856
C2	1.8559		1.1173	1.1173
H3	2.3856	1.1173		1.7596
H4	2.3856	1.1173	1.7596

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.233		Zn1	C2	H4	123.233
H3	C2	H4	113.534

Number	Element	Mulliken
1	Zn	0.262
2	C	-0.503
3	H	0.121
4	H	0.121

	x	y	z	Total
	0.000	0.000	-0.658	0.658
CHELPG
AIM
ESP

<r²>	42.217
(<r²>)^1/2	6.497

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

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

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)