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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	-1816.793512
Energy at 298.15K	-1816.794920
Nuclear repulsion energy	67.110309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2978	29.51
2	A₁	1407	1340	20.18
3	A₁	562	535	19.02
4	B₁	668	636	80.66
5	B₂	3222	3069	13.31
6	B₂	583	555	2.08

Atom	y (Å)	z (Å)
Zn1	0.000	0.439
C2	0.000	-1.496
H3	0.911	-2.099
H4	-0.911	-2.099

	Zn1	C2	H3	H4
Zn1		1.9348	2.6962	2.6962
C2	1.9348		1.0925	1.0925
H3	2.6962	1.0925		1.8223
H4	2.6962	1.0925	1.8223

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

using model chemistry: QCISD/6-31G*

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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	hartrees
Energy at 0K	-1816.747463
Energy at 298.15K	-1816.749146
Nuclear repulsion energy	71.428403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3050	0.73
2	A₁	1245	1186	127.35
4	B₁	684	651	82.12
5	B₂	3363	3203	5.16
6	B₂	690	657	0.00

Atom	y (Å)	z (Å)
Zn1	0.000	0.407
C2	0.000	-1.404
H3	0.964	-1.897
H4	-0.964	-1.897

	Zn1	C2	H3	H4
Zn1		1.8117	2.4975	2.4975
C2	1.8117		1.0827	1.0827
H3	2.4975	1.0827		1.9287
H4	2.4975	1.0827	1.9287

	hartrees
Energy at 0K	-1816.776430
Energy at 298.15K	-1816.777897
Nuclear repulsion energy	68.228413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2995	2852	24.26
2	A'	1422	1354	7.02
3	A'	759	723	313.60
4	A'	519	495	25.74
5	A"	3069	2923	25.90
6	A"	671	639	37.05

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.030	-0.424	0.000
C2	-0.030	1.499	0.000
H3	0.534	1.856	0.884
H4	0.534	1.856	-0.884

	Zn1	C2	H3	H4
Zn1		1.9229	2.5087	2.5087
C2	1.9229		1.1068	1.1068
H3	2.5087	1.1068		1.7672
H4	2.5087	1.1068	1.7672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.491		Zn1	C2	H4	123.491
H3	C2	H4	113.018

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

using model chemistry: QCISD/6-31G*

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)