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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	-1816.478231
Energy at 298.15K	-1816.479616
Nuclear repulsion energy	65.646545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2767	53.31
2	A₁	1479	1266	9.63
3	A₁	558	478	47.71
4	B₁	624	534	88.22
5	B₂	3323	2844	18.80
6	B₂	572	490	1.90

Atom	y (Å)	z (Å)
Zn1	0.000	0.450
C2	0.000	-1.538
H3	0.898	-2.141
H4	-0.898	-2.141

	Zn1	C2	H3	H4
Zn1		1.9882	2.7429	2.7429
C2	1.9882		1.0820	1.0820
H3	2.7429	1.0820		1.7962
H4	2.7429	1.0820	1.7962

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

using model chemistry: ROHF/6-31+G**

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	-1816.425522
Energy at 298.15K	-1816.426785
Nuclear repulsion energy	63.137280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2677	44.94
2	A'	1496	1280	10.55
3	A'	747	639	696.67
4	A'	300	256	44.19
5	A"	3204	2742	18.91
6	A"	674	577	58.68

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.461	0.000
C2	-0.032	1.662	0.000
H3	0.574	1.926	0.872
H4	0.574	1.926	-0.872

	Zn1	C2	H3	H4
Zn1		2.1223	2.6128	2.6128
C2	2.1223		1.0947	1.0947
H3	2.6128	1.0947		1.7449
H4	2.6128	1.0947	1.7449

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.900		Zn1	C2	H4	123.900
H3	C2	H4	112.199

Number	Element	Mulliken
1	Zn	0.278
2	C	-0.541
3	H	0.132
4	H	0.132

	x	y	z	Total
	0.000	0.000	0.366	0.366
CHELPG
AIM
ESP

<r²>	45.369
(<r²>)^1/2	6.736

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

using model chemistry: ROHF/6-31+G**

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)