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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	-1795.970656
Energy at 298.15K	-1795.972301
Nuclear repulsion energy	75.213359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3601	3601	33.49
2	A₁	1733	1733	2.81
3	A₁	891	891	0.99
4	B₁	989	989	35.39
5	B₂	3736	3736	1.27
6	B₂	698	698	5.17

Atom	y (Å)	z (Å)
Zn1	0.000	0.389
C2	0.000	-1.305
H3	0.888	-1.921
H4	-0.888	-1.921

	Zn1	C2	H3	H4
Zn1		1.6946	2.4750	2.4750
C2	1.6946		1.0802	1.0802
H3	2.4750	1.0802		1.7750
H4	2.4750	1.0802	1.7750

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

using model chemistry: ROHF/STO-3G

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	-1795.754572
Energy at 298.15K	-1795.756166
Nuclear repulsion energy	75.899018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3588	38.49
2	A'	1720	1720	5.50
3	A'	1013	1013	34.93
4	A'	926	926	5.29
5	A"	3720	3720	0.07
6	A"	582	582	14.41

Atom	y (Å)	z (Å)
Zn1	0.386	0.000
C2	-1.290	0.000
H3	-1.914	0.884
H4	-1.914	-0.884

	Zn1	C2	H3	H4
Zn1		1.6756	2.4640	2.4640
C2	1.6756		1.0823	1.0823
H3	2.4640	1.0823		1.7680
H4	2.4640	1.0823	1.7680

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	124.751		Zn1	C2	H4	124.751
H3	C2	H4	110.498

Number	Element	Mulliken
1	Zn	0.368
2	C	-0.463
3	H	0.048
4	H	0.048

	x	y	z	Total
	0.000	0.000	-0.183	0.183
CHELPG
AIM
ESP

<r²>	37.687
(<r²>)^1/2	6.139

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

using model chemistry: ROHF/STO-3G

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)