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	hartrees
Energy at 0K	-2353.029435
Energy at 298.15K	-2353.036745
HF Energy	-2353.029435
Nuclear repulsion energy	292.082461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3021	27.25
2	A₁	3076	2923	16.36
3	A₁	1531	1455	6.84
4	A₁	1338	1271	4.36
5	A₁	921	875	40.89
6	A₁	584	555	1.64
7	A₁	259	246	0.38
8	A₂	3182	3023	0.00
9	A₂	1493	1419	0.00
10	A₂	780	741	0.00
11	A₂	172	163	0.00
12	E	3182	3024	12.05
12	E	3182	3024	12.05
13	E	3179	3021	3.26
13	E	3179	3021	3.26
14	E	3078	2925	15.26
14	E	3078	2925	15.26
15	E	1510	1435	11.43
15	E	1510	1435	11.43
16	E	1502	1428	2.76
16	E	1502	1428	2.76
17	E	1310	1245	1.73
17	E	1310	1245	1.73
18	E	931	885	19.84
18	E	931	885	19.84
19	E	798	758	0.73
19	E	798	758	0.73
20	E	600	570	14.29
20	E	600	570	14.29
21	E	235	223	0.11
21	E	235	223	0.11
22	E	212	201	0.00
22	E	212	201	0.00

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.469
C2	0.000	1.689	-0.515
C3	1.463	-0.845	-0.515
C4	-1.463	-0.845	-0.515
H5	0.000	1.520	-1.597
H6	1.317	-0.760	-1.597
H7	-1.317	-0.760	-1.597
H8	-0.885	2.267	-0.234
H9	2.406	-0.367	-0.234
H10	-1.521	-1.900	-0.234
H11	0.885	2.267	-0.234
H12	1.521	-1.900	-0.234
H13	-2.406	-0.367	-0.234

	As1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
As1		1.9553	1.9553	1.9553	2.5647	2.5647	2.5647	2.5333	2.5333	2.5333	2.5333	2.5333	2.5333
C2	1.9553		2.9263	2.9263	1.0943	2.9839	2.9839	1.0935	3.1778	3.9085	1.0935	3.9085	3.1778
C3	1.9553	2.9263		2.9263	2.9839	1.0943	2.9839	3.9085	1.0935	3.1778	3.1778	1.0935	3.9085
C4	1.9553	2.9263	2.9263		2.9839	2.9839	1.0943	3.1778	3.9085	1.0935	3.9085	3.1778	1.0935
H5	2.5647	1.0943	2.9839	2.9839		2.6335	2.6335	1.7880	3.3480	3.9836	1.7880	3.9836	3.3480
H6	2.5647	2.9839	1.0943	2.9839	2.6335		2.6335	3.9836	1.7880	3.3480	3.3480	1.7880	3.9836
H7	2.5647	2.9839	2.9839	1.0943	2.6335	2.6335		3.3480	3.9836	1.7880	3.9836	3.3480	1.7880
H8	2.5333	1.0935	3.9085	3.1778	1.7880	3.9836	3.3480		4.2155	4.2155	1.7694	4.8118	3.0424
H9	2.5333	3.1778	1.0935	3.9085	3.3480	1.7880	3.9836	4.2155		4.2155	3.0424	1.7694	4.8118
H10	2.5333	3.9085	3.1778	1.0935	3.9836	3.3480	1.7880	4.2155	4.2155		4.8118	3.0424	1.7694
H11	2.5333	1.0935	3.1778	3.9085	1.7880	3.3480	3.9836	1.7694	3.0424	4.8118		4.2155	4.2155
H12	2.5333	3.9085	1.0935	3.1778	3.9836	1.7880	3.3480	4.8118	1.7694	3.0424	4.2155		4.2155
H13	2.5333	3.1778	3.9085	1.0935	3.3480	3.9836	1.7880	3.0424	4.8118	1.7694	4.2155	4.2155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
As1	C2	H5	111.339	As1	C2	H8	109.091
As1	C2	H11	109.091	As1	C3	H6	111.339
As1	C3	H9	109.091	As1	C3	H12	109.091
As1	C4	H7	111.339	As1	C4	H10	109.091
As1	C4	H13	109.091	C2	As1	C3	96.887
C2	As1	C4	96.887	C3	As1	C4	96.887
H5	C2	H8	109.623	H5	C2	H11	109.623
H6	C3	H9	109.623	H6	C3	H12	109.623
H7	C4	H10	109.623	H7	C4	H13	109.623
H8	C2	H11	108.008	H9	C3	H12	108.008
H10	C4	H13	108.008

All results from a given calculation for As(CH₃)₃ (trimethyl arsine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	As	0.312
2	C	-0.664
3	C	-0.664
4	C	-0.664
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.189
9	H	0.189
10	H	0.189
11	H	0.189
12	H	0.189
13	H	0.189

	x	y	z
x	9.231	0.000	0.000
y	0.000	9.231	0.001
z	0.000	0.001	7.715

<r²>	138.243
(<r²>)^1/2	11.758

All results from a given calculation for As(CH3)3 (trimethyl arsine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for As(CH₃)₃ (trimethyl arsine)