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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	-1818.499815
Energy at 298.15K	-1818.501223
Nuclear repulsion energy	67.881950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	2988	24.46
2	A₁	1362	1300	18.28
3	A₁	581	555	22.72
4	B₁	661	632	81.24
5	B₂	3236	3089	8.23
6	B₂	566	540	2.58

Atom	y (Å)	z (Å)
Zn1	0.000	0.434
C2	0.000	-1.476
H3	0.908	-2.077
H4	-0.908	-2.077

	Zn1	C2	H3	H4
Zn1		1.9102	2.6697	2.6697
C2	1.9102		1.0887	1.0887
H3	2.6697	1.0887		1.8164
H4	2.6697	1.0887	1.8164

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

using model chemistry: B1B95/6-31G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-1818.473484
Energy at 298.15K
Nuclear repulsion energy	72.652680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3060	5.12
2	A₁	1229	1174	108.36
3	A₁	733	700	4.71
4	B₁	1818i	1736i	6997.11
5	B₂	3383	3230	11.93
6	B₂	704	672	80.56

Atom	y (Å)	z (Å)
Zn1	0.000	0.400
C2	0.000	-1.379
H3	0.968	-1.856
H4	-0.968	-1.856

	Zn1	C2	H3	H4
Zn1		1.7786	2.4542	2.4542
C2	1.7786		1.0788	1.0788
H3	2.4542	1.0788		1.9354
H4	2.4542	1.0788	1.9354

	hartrees
Energy at 0K	-1818.486572
Energy at 298.15K	-1818.488086
Nuclear repulsion energy	70.149059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2985	2850	20.17
2	A'	1364	1302	6.13
3	A'	764	729	275.87
4	A'	566	540	15.86
5	A"	3065	2926	20.00
6	A"	696	664	54.65

Atom	x (Å)	y (Å)	z (Å)
Zn1	-0.032	-0.409	0.000
C2	-0.032	1.461	0.000
H3	0.575	1.755	0.876
H4	0.575	1.755	-0.876

	Zn1	C2	H3	H4
Zn1		1.8698	2.4126	2.4126
C2	1.8698		1.1055	1.1055
H3	2.4126	1.1055		1.7520
H4	2.4126	1.1055	1.7520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Zn1	C2	H3	123.464		Zn1	C2	H4	123.464
H3	C2	H4	113.073

Number	Element	Mulliken
1	Zn	0.274
2	C	-0.534
3	H	0.130
4	H	0.130

	x	y	z	Total
	0.000	0.000	-0.273	0.273
CHELPG
AIM
ESP

<r²>	42.645
(<r²>)^1/2	6.530

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

using model chemistry: B1B95/6-31G**

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)