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	hartrees
Energy at 0K	-207.825173
Energy at 298.15K
HF Energy	-207.825173
Nuclear repulsion energy	104.358394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3146	3019	12.62	84.22	0.63	0.78
2	A'	3049	2926	44.92	198.40	0.01	0.03
3	A'	2445	2346	1144.18	3.55	0.04	0.08
4	A'	1552	1489	2.30	20.28	0.17	0.29
5	A'	1488	1428	10.53	18.28	0.63	0.77
6	A'	1462	1403	29.78	17.57	0.42	0.59
7	A'	1156	1109	14.70	2.52	0.65	0.78
8	A'	893	857	31.87	6.58	0.17	0.30
9	A'	643	617	33.51	0.55	0.65	0.79
10	A'	157	151	17.95	2.45	0.72	0.84
11	A"	3117	2991	18.20	77.97	0.75	0.86
12	A"	1502	1442	8.14	15.58	0.75	0.86
13	A"	1132	1086	0.00	1.66	0.75	0.86
14	A"	611	586	30.78	0.82	0.75	0.86
15	A"	48	46	3.18	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.258	1.213	0.000
N2	0.000	0.544	0.000
C3	-0.527	-0.524	0.000
O4	-1.145	-1.518	0.000
H5	1.092	2.290	0.000
H6	1.840	0.955	0.889
H7	1.840	0.955	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4250	2.4908	3.6380	1.0897	1.0931	1.0931
N2	1.4250		1.1908	2.3587	2.0595	2.0840	2.0840
C3	2.4908	1.1908		1.1707	3.2465	2.9288	2.9288
O4	3.6380	2.3587	1.1707		4.4166	3.9768	3.9768
H5	1.0897	2.0595	3.2465	4.4166		1.7696	1.7696
H6	1.0931	2.0840	2.9288	3.9768	1.7696		1.7777
H7	1.0931	2.0840	2.9288	3.9768	1.7696	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.275	N2	C1	H5	109.239
N2	C1	H6	111.026	N2	C1	H7	111.026
N2	C3	O4	174.398	H5	C1	H6	108.333
H5	C1	H7	108.333	H6	C1	H7	108.806

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/TZVP

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	C	-0.284
2	N	-0.236
3	C	0.381
4	O	-0.300
5	H	0.152
6	H	0.143
7	H	0.143

	x	y	z	Total
	2.583	1.885	0.000	3.198
CHELPG
AIM
ESP

	x	y	z
x	4.606	1.933	0.000
y	1.933	6.061	0.000
z	0.000	0.000	3.175

<r²>	83.848
(<r²>)^1/2	9.157

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)