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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	2932	0.00
2	A₁'	1374	1312	0.00
3	A₁'	539	514	0.00
4	A₁"	13	13	0.00
5	A₂"	3071	2931	21.63
6	A₂"	1363	1301	20.09
7	A₂"	586	560	28.55
8	E'	3136	2993	39.34
8	E'	3136	2993	39.34
9	E'	1535	1465	2.45
9	E'	1535	1465	2.45
10	E'	777	741	108.99
10	E'	777	741	108.99
11	E'	105i	100i	4.48
11	E'	105i	100i	4.48
12	E"	3137	2994	0.00
12	E"	3137	2994	0.00
13	E"	1534	1465	0.00
13	E"	1534	1465	0.00
14	E"	657	627	0.00
14	E"	657	627	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	-1848.347352
Nuclear repulsion energy	166.580770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2988	27.21
2	A₁	3067	2927	7.17
3	A₁	1544	1474	2.77
4	A₁	1367	1305	1.44
5	A₁	780	744	112.63
6	A₁	553	528	1.93
7	A₁	130	124	2.88
8	A₂	3149	3006	0.00
9	A₂	1534	1464	0.00
10	A₂	628	599	0.00
11	A₂	37	36	0.00
12	B₁	3149	3006	38.94
13	B₁	1536	1466	0.89
14	B₁	754	720	109.76
15	B₁	52	50	2.89
16	B₂	3131	2988	15.10
17	B₂	3065	2926	11.35
18	B₂	1538	1468	1.67
19	B₂	1352	1291	14.71
20	B₂	664	634	5.48
21	B₂	599	571	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)