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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3H	¹A₁^'
1	2	yes	D3D	¹A_1G

	hartrees
Energy at 0K	-1848.340822
Energy at 298.15K
Nuclear repulsion energy	166.171575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	2923	0.00
2	A₁'	1374	1308	0.00
3	A₁'	539	513	0.00
4	A₁"	13	13	0.00
5	A₂"	3071	2921	21.63
6	A₂"	1363	1296	20.09
7	A₂"	586	558	28.55
8	E'	3136	2983	39.34
8	E'	3136	2983	39.34
9	E'	1535	1460	2.45
9	E'	1535	1460	2.45
10	E'	777	739	108.99
10	E'	777	739	108.99
11	E'	105i	100i	4.48
11	E'	105i	100i	4.48
12	E"	3137	2984	0.00
12	E"	3137	2984	0.00
13	E"	1534	1460	0.00
13	E"	1534	1460	0.00
14	E"	657	625	0.00
14	E"	657	625	0.00

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.000
C2	0.000	0.000	1.919
C3	0.000	0.000	-1.919
H4	0.000	1.017	2.331
H5	0.000	1.017	-2.331
H6	-0.881	-0.508	2.331
H7	0.881	-0.508	2.331
H8	0.881	-0.508	-2.331
H9	-0.881	-0.508	-2.331

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9194	1.9194	2.5433	2.5433	2.5433	2.5433	2.5433	2.5433
C2	1.9194		3.8388	1.0970	4.3705	1.0970	1.0970	4.3705	4.3705
C3	1.9194	3.8388		4.3705	1.0970	4.3705	4.3705	1.0970	1.0970
H4	2.5433	1.0970	4.3705		4.6624	1.7611	1.7611	4.9840	4.9840
H5	2.5433	4.3705	1.0970	4.6624		4.9840	4.9840	1.7611	1.7611
H6	2.5433	1.0970	4.3705	1.7611	4.9840		1.7611	4.9840	4.6624
H7	2.5433	1.0970	4.3705	1.7611	4.9840	1.7611		4.6624	4.9840
H8	2.5433	4.3705	1.0970	4.9840	1.7611	4.9840	4.6624		1.7611
H9	2.5433	4.3705	1.0970	4.9840	1.7611	4.6624	4.9840	1.7611

All results from a given calculation for Zn(CH₃)₂ (dimethyl zinc)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	112.049	Zn1	C2	H6	112.049
Zn1	C2	H7	112.049	Zn1	C3	H5	112.049
Zn1	C3	H8	112.049	Zn1	C3	H9	112.049
C2	Zn1	C3	180.000	H4	C2	H6	106.774
H4	C2	H7	106.774	H5	C3	H8	106.774
H5	C3	H9	106.774	H6	C2	H7	106.774
H8	C3	H9	106.774

	hartrees
Energy at 0K	-1848.341952
Energy at 298.15K	-1848.347343
Nuclear repulsion energy	166.580770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2978	27.21
2	A₁	3067	2917	7.17
3	A₁	1544	1469	2.77
4	A₁	1367	1300	1.44
5	A₁	780	742	112.63
6	A₁	553	526	1.93
7	A₁	130	124	2.88
8	A₂	3149	2996	0.00
9	A₂	1534	1459	0.00
10	A₂	628	597	0.00
11	A₂	37	35	0.00
12	B₁	3149	2995	38.94
13	B₁	1536	1461	0.89
14	B₁	754	717	109.76
15	B₁	52	50	2.89
16	B₂	3131	2978	15.10
17	B₂	3065	2916	11.35
18	B₂	1538	1463	1.67
19	B₂	1352	1286	14.71
20	B₂	664	632	5.48
21	B₂	599	569	24.47

Atom	x (Å)	y (Å)	z (Å)
Zn1	0.000	0.000	0.148
C2	0.000	1.885	-0.207
C3	0.000	-1.885	-0.207
H4	0.000	1.990	-1.301
H5	0.000	-1.990	-1.301
H6	-0.881	2.419	0.164
H7	0.881	2.419	0.164
H8	0.881	-2.419	0.164
H9	-0.881	-2.419	0.164

	Zn1	C2	C3	H4	H5	H6	H7	H8	H9
Zn1		1.9177	1.9177	2.4622	2.4622	2.5751	2.5751	2.5751	2.5751
C2	1.9177		3.7691	1.0993	4.0265	1.0957	1.0957	4.4089	4.4089
C3	1.9177	3.7691		4.0265	1.0993	4.4089	4.4089	1.0957	1.0957
H4	2.4622	1.0993	4.0265		3.9808	1.7628	1.7628	4.7297	4.7297
H5	2.4622	4.0265	1.0993	3.9808		4.7297	4.7297	1.7628	1.7628
H6	2.5751	1.0957	4.4089	1.7628	4.7297		1.7628	5.1500	4.8389
H7	2.5751	1.0957	4.4089	1.7628	4.7297	1.7628		4.8389	5.1500
H8	2.5751	4.4089	1.0957	4.7297	1.7628	5.1500	4.8389		1.7628
H9	2.5751	4.4089	1.0957	4.7297	1.7628	4.8389	5.1500	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Zn1	C2	H4	106.198	Zn1	C2	H6	114.651
Zn1	C2	H7	114.651	Zn1	C3	H5	106.198
Zn1	C3	H8	114.651	Zn1	C3	H9	114.651
C2	Zn1	C3	158.657	H4	C2	H6	106.850
H4	C2	H7	106.850	H5	C3	H8	106.850
H5	C3	H9	106.850	H6	C2	H7	107.109
H8	C3	H9	107.109

All results from a given calculation for Zn(CH3)2 (dimethyl zinc)

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

All results from a given calculation for Zn(CH₃)₂ (dimethyl zinc)