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	hartrees
Energy at 0K	-206.598203
Energy at 298.15K
HF Energy	-206.598203
Nuclear repulsion energy	103.148553

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	3022	14.01	89.42	0.65	0.79
2	A'	3055	2934	37.44	159.17	0.02	0.04
3	A'	2479	2381	766.61	7.96	0.21	0.35
4	A'	1561	1499	7.16	22.55	0.75	0.86
5	A'	1527	1466	16.26	6.91	0.61	0.76
6	A'	1483	1425	15.96	59.75	0.39	0.56
7	A'	1174	1128	7.62	2.02	0.69	0.82
8	A'	847	814	37.11	4.47	0.28	0.44
9	A'	577	554	25.89	0.49	0.44	0.62
10	A'	123	118	14.74	1.66	0.73	0.84
11	A"	3118	2995	18.21	77.31	0.75	0.86
12	A"	1570	1508	10.44	28.51	0.75	0.86
13	A"	1154	1109	0.36	2.00	0.75	0.86
14	A"	557	535	27.93	0.66	0.75	0.86
15	A"	39	37	6.43	1.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.083	1.428	0.000
N2	0.000	0.493	0.000
C3	-0.445	-0.610	0.000
O4	-0.991	-1.676	0.000
H5	0.685	2.446	0.000
H6	1.709	1.301	0.891
H7	1.709	1.301	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4305	2.5472	3.7331	1.0932	1.0966	1.0966
N2	1.4305		1.1897	2.3849	2.0698	2.0900	2.0900
C3	2.5472	1.1897		1.1976	3.2587	3.0145	3.0145
O4	3.7331	2.3849	1.1976		4.4501	4.1168	4.1168
H5	1.0932	2.0698	3.2587	4.4501		1.7762	1.7762
H6	1.0966	2.0900	3.0145	4.1168	1.7762		1.7819
H7	1.0966	2.0900	3.0145	4.1168	1.7762	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	152.769	N2	C1	H5	109.476
N2	C1	H6	110.899	N2	C1	H7	110.899
N2	C3	O4	174.827	H5	C1	H6	108.409
H5	C1	H7	108.409	H6	C1	H7	108.677

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/3-21G

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	-0.439
2	N	-0.653
3	C	0.822
4	O	-0.487
5	H	0.259
6	H	0.249
7	H	0.249

	x	y	z	Total
	2.414	2.511	0.000	3.484
CHELPG
AIM
ESP

	x	y	z
x	3.294	1.730	0.000
y	1.730	5.541	0.000
z	0.000	0.000	2.305

<r²>	86.327
(<r²>)^1/2	9.291

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)