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	hartrees
Energy at 0K	-2355.755887
Energy at 298.15K	-2355.762877
HF Energy	-2355.755887
Nuclear repulsion energy	288.434533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3012	32.30
2	A₁	3031	2932	20.00
3	A₁	1480	1432	8.28
4	A₁	1297	1255	3.42
5	A₁	904	875	25.29
6	A₁	556	538	2.73
7	A₁	231	223	1.16
8	A₂	3118	3016	0.00
9	A₂	1458	1411	0.00
10	A₂	764	740	0.00
11	A₂	148	144	0.00
12	E	3118	3017	14.35
12	E	3118	3017	14.35
13	E	3113	3012	3.08
13	E	3113	3012	3.08
14	E	3032	2934	19.70
14	E	3032	2934	19.70
15	E	1471	1423	8.59
15	E	1471	1423	8.59
16	E	1463	1416	3.07
16	E	1463	1416	3.07
17	E	1275	1233	0.46
17	E	1275	1233	0.46
18	E	904	874	13.38
18	E	904	874	13.38
19	E	797	771	0.25
19	E	797	771	0.25
20	E	571	553	16.42
20	E	571	553	16.42
21	E	209	203	0.23
21	E	209	203	0.23
22	E	164	158	0.02
22	E	164	158	0.02

Atom	x (Å)	y (Å)	z (Å)
As1	0.000	0.000	0.468
C2	0.000	1.726	-0.514
C3	1.495	-0.863	-0.514
C4	-1.495	-0.863	-0.514
H5	0.000	1.574	-1.594
H6	1.363	-0.787	-1.594
H7	-1.363	-0.787	-1.594
H8	-0.882	2.301	-0.234
H9	2.433	-0.387	-0.234
H10	-1.552	-1.914	-0.234
H11	0.882	2.301	-0.234
H12	1.552	-1.914	-0.234
H13	-2.433	-0.387	-0.234

	As1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
As1		1.9859	1.9859	1.9859	2.5936	2.5936	2.5936	2.5619	2.5619	2.5619	2.5619	2.5619	2.5619
C2	1.9859		2.9897	2.9897	1.0901	3.0560	3.0560	1.0892	3.2349	3.9669	1.0892	3.9669	3.2349
C3	1.9859	2.9897		2.9897	3.0560	1.0901	3.0560	3.9669	1.0892	3.2349	3.2349	1.0892	3.9669
C4	1.9859	2.9897	2.9897		3.0560	3.0560	1.0901	3.2349	3.9669	1.0892	3.9669	3.2349	1.0892
H5	2.5936	1.0901	3.0560	3.0560		2.7263	2.7263	1.7761	3.4081	4.0525	1.7761	4.0525	3.4081
H6	2.5936	3.0560	1.0901	3.0560	2.7263		2.7263	4.0525	1.7761	3.4081	3.4081	1.7761	4.0525
H7	2.5936	3.0560	3.0560	1.0901	2.7263	2.7263		3.4081	4.0525	1.7761	4.0525	3.4081	1.7761
H8	2.5619	1.0892	3.9669	3.2349	1.7761	4.0525	3.4081		4.2676	4.2676	1.7634	4.8667	3.1033
H9	2.5619	3.2349	1.0892	3.9669	3.4081	1.7761	4.0525	4.2676		4.2676	3.1033	1.7634	4.8668
H10	2.5619	3.9669	3.2349	1.0892	4.0525	3.4081	1.7761	4.2676	4.2676		4.8667	3.1033	1.7634
H11	2.5619	1.0892	3.2349	3.9669	1.7761	3.4081	4.0525	1.7634	3.1033	4.8667		4.2676	4.2676
H12	2.5619	3.9669	1.0892	3.2349	4.0525	1.7761	3.4081	4.8667	1.7634	3.1033	4.2676		4.2676
H13	2.5619	3.2349	3.9669	1.0892	3.4081	4.0525	1.7761	3.1033	4.8668	1.7634	4.2676	4.2676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
As1	C2	H5	111.617	As1	C2	H8	109.348
As1	C2	H11	109.348	As1	C3	H6	111.617
As1	C3	H9	109.348	As1	C3	H12	109.348
As1	C4	H7	111.617	As1	C4	H10	109.348
As1	C4	H13	109.348	C2	As1	C3	97.656
C2	As1	C4	97.656	C3	As1	C4	97.656
H5	C2	H8	109.179	H5	C2	H11	109.179
H6	C3	H9	109.179	H6	C3	H12	109.179
H7	C4	H10	109.179	H7	C4	H13	109.179
H8	C2	H11	108.101	H9	C3	H12	108.101
H10	C4	H13	108.101

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.753
2	C	-0.767
3	C	-0.767
4	C	-0.767
5	H	0.187
6	H	0.187
7	H	0.187
8	H	0.165
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.165

	x	y	z
x	11.657	0.000	0.000
y	0.000	11.657	-0.000
z	0.000	-0.000	10.230

<r²>	142.223
(<r²>)^1/2	11.926

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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