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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	-1817.935916
Energy at 298.15K	-1817.937298
Nuclear repulsion energy	68.978483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2995	19.14
2	A₁	1298	1285	14.72
3	A₁	618	612	19.24
4	B₁	642	635	65.88
5	B₂	3130	3098	5.15
6	B₂	512	507	0.95

Atom	y (Å)	z (Å)
Zn1	0.000	0.426
C2	0.000	-1.446
H3	0.917	-2.051
H4	-0.917	-2.051

	Zn1	C2	H3	H4
Zn1		1.8717	2.6416	2.6416
C2	1.8717		1.0989	1.0989
H3	2.6416	1.0989		1.8340
H4	2.6416	1.0989	1.8340

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

using model chemistry: PBEPBE/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	-1817.911317
Energy at 298.15K
Nuclear repulsion energy	73.118035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3081	12.27
2	A₁	1164	1152	81.06
3	A₁	761	753	6.92
4	B₁	1596i	1580i	3211.86
5	B₂	3298	3264	15.18
6	B₂	662	655	65.57

Atom	y (Å)	z (Å)
Zn1	0.000	0.396
C2	0.000	-1.369
H3	0.981	-1.835
H4	-0.981	-1.835

	Zn1	C2	H3	H4
Zn1		1.7646	2.4376	2.4376
C2	1.7646		1.0868	1.0868
H3	2.4376	1.0868		1.9628
H4	2.4376	1.0868	1.9628

	hartrees
Energy at 0K	-1817.932876
Energy at 298.15K	-1817.934423
Nuclear repulsion energy	71.390171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2863	2833	17.67
2	A'	1301	1288	2.75
3	A'	767	759	211.01
4	A'	616	610	27.26
5	A"	2940	2909	16.89
6	A"	697	689	49.39

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.033	-0.400	0.000
C2	-0.033	1.433	0.000
H3	0.603	1.696	0.882
H4	0.603	1.696	-0.882

	Zn1	C2	H3	H4
Zn1		1.8329	2.3612	2.3612
C2	1.8329		1.1189	1.1189
H3	2.3612	1.1189		1.7639
H4	2.3612	1.1189	1.7639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.443		Zn1	C2	H4	123.443
H3	C2	H4	113.114

Number	Element	Mulliken
1	Zn	0.291
2	C	-0.582
3	H	0.146
4	H	0.146

	x	y	z	Total
	0.000	0.000	-0.670	0.670
CHELPG
AIM
ESP

<r²>	41.783
(<r²>)^1/2	6.464

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

using model chemistry: PBEPBE/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)