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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	-1808.138160
Energy at 298.15K	-1808.139625
Nuclear repulsion energy	68.442234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2929	34.68
2	A₁	1448	1353	3.82
3	A₁	616	576	22.87
4	B₁	729	681	92.67
5	B₂	3215	3004	16.75
6	B₂	568	531	2.84

Atom	y (Å)	z (Å)
Zn1	0.000	0.430
C2	0.000	-1.461
H3	0.903	-2.070
H4	-0.903	-2.070

	Zn1	C2	H3	H4
Zn1		1.8907	2.6584	2.6584
C2	1.8907		1.0897	1.0897
H3	2.6584	1.0897		1.8065
H4	2.6584	1.0897	1.8065

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

using model chemistry: CISD/3-21G*

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	-1808.084081
Energy at 298.15K
Nuclear repulsion energy	73.328968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3020	0.01
2	A₁	1349	1260	140.80
3	A₁	753	704	0.00
4	B₁	3915i	3658i	124.90
5	B₂	3384	3162	4.35
6	B₂	729	681	7.56

Atom	y (Å)	z (Å)
Zn1	0.000	0.397
C2	0.000	-1.360
H3	0.949	-1.870
H4	-0.949	-1.870

	Zn1	C2	H3	H4
Zn1		1.7563	2.4569	2.4569
C2	1.7563		1.0775	1.0775
H3	2.4569	1.0775		1.8985
H4	2.4569	1.0775	1.8985

	hartrees
Energy at 0K	-1808.100225
Energy at 298.15K	-1808.101779
Nuclear repulsion energy	70.552294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	2835	16.92
2	A'	1461	1365	23.29
3	A'	771	721	251.58
4	A'	602	563	14.56
5	A"	3105	2902	15.97
6	A"	718	671	68.84

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.027	-0.409	0.000
C2	-0.027	1.437	0.000
H3	0.485	1.830	0.892
H4	0.485	1.830	-0.892

	Zn1	C2	H3	H4
Zn1		1.8458	2.4642	2.4642
C2	1.8458		1.1010	1.1010
H3	2.4642	1.1010		1.7834
H4	2.4642	1.1010	1.7834

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	124.011		Zn1	C2	H4	124.011
H3	C2	H4	111.979

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

using model chemistry: CISD/3-21G*

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)