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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	-1816.450627
Energy at 298.15K	-1816.452000
Nuclear repulsion energy	66.308793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	2910	48.18
2	A₁	1459	1322	24.85
3	A₁	555	503	27.67
4	B₁	628	569	69.00
5	B₂	3300	2988	19.32
6	B₂	552	500	1.69

Atom	y (Å)	z (Å)
Zn1	0.000	0.445
C2	0.000	-1.519
H3	0.898	-2.124
H4	-0.898	-2.124

	Zn1	C2	H3	H4
Zn1		1.9647	2.7217	2.7217
C2	1.9647		1.0823	1.0823
H3	2.7217	1.0823		1.7952
H4	2.7217	1.0823	1.7952

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

using model chemistry: HF/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	-1816.357608
Energy at 298.15K	-1816.359318
Nuclear repulsion energy	71.432496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	2987	2.44
2	A₁	1267	1147	176.14
3	A₁	736	666	1.51
4	B₁	6599	5976	0.00
5	B₂	3457	3130	6.12
6	B₂	683	619	115.19

Atom	y (Å)	z (Å)
Zn1	0.000	0.408
C2	0.000	-1.404
H3	0.944	-1.911
H4	-0.944	-1.911

	Zn1	C2	H3	H4
Zn1		1.8127	2.5040	2.5040
C2	1.8127		1.0716	1.0716
H3	2.5040	1.0716		1.8890
H4	2.5040	1.0716	1.8890

	hartrees
Energy at 0K	-1816.388852
Energy at 298.15K	-1816.390217
Nuclear repulsion energy	65.626436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2817	32.20
2	A'	1489	1348	2.84
3	A'	761	689	661.00
4	A'	377	341	38.63
5	A"	3180	2879	17.00
6	A"	692	627	92.62

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.441	0.000
C2	-0.032	1.587	0.000
H3	0.581	1.854	0.868
H4	0.581	1.854	-0.868

	Zn1	C2	H3	H4
Zn1		2.0278	2.5288	2.5288
C2	2.0278		1.0960	1.0960
H3	2.5288	1.0960		1.7367
H4	2.5288	1.0960	1.7367

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.968		Zn1	C2	H4	123.968
H3	C2	H4	112.065

Number	Element	Mulliken
1	Zn	0.417
2	C	-0.702
3	H	0.143
4	H	0.143

	x	y	z	Total
	0.000	0.000	0.127	0.127
CHELPG
AIM
ESP

<r²>	44.469
(<r²>)^1/2	6.668

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

using model chemistry: HF/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)