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	hartrees
Energy at 0K	-207.839320
Energy at 298.15K
HF Energy	-207.839320
Nuclear repulsion energy	103.519455

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'	3053	3016	13.29	82.17	0.63	0.77
2	A'	2962	2926	48.43	217.29	0.02	0.03
3	A'	2323	2295	872.20	1.98	0.00	0.01
4	A'	1469	1451	1.10	11.62	0.13	0.24
5	A'	1434	1416	11.64	18.80	0.52	0.69
6	A'	1405	1388	28.15	21.32	0.28	0.44
7	A'	1116	1102	15.38	1.49	0.68	0.81
8	A'	866	856	24.14	7.29	0.15	0.26
9	A'	614	606	22.37	0.58	0.74	0.85
10	A'	176	174	15.56	2.63	0.62	0.77
11	A"	3023	2986	18.52	80.18	0.75	0.86
12	A"	1453	1435	6.48	12.75	0.75	0.86
13	A"	1089	1076	0.02	1.19	0.75	0.86
14	A"	563	556	16.15	0.54	0.75	0.86
15	A"	45	45	1.79	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	1.129	0.000
N2	0.000	0.583	0.000
C3	-0.550	-0.492	0.000
O4	-1.215	-1.470	0.000
H5	1.267	2.224	0.000
H6	1.889	0.816	0.894
H7	1.889	0.816	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4375	2.4825	3.6382	1.0965	1.0999	1.0999
N2	1.4375		1.2080	2.3864	2.0731	2.1025	2.1025
C3	2.4825	1.2080		1.1831	3.2681	2.9083	2.9083
O4	3.6382	2.3864	1.1831		4.4511	3.9577	3.9577
H5	1.0965	2.0731	3.2681	4.4511		1.7797	1.7797
H6	1.0999	2.1025	2.9083	3.9577	1.7797		1.7880
H7	1.0999	2.1025	2.9083	3.9577	1.7797	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.412	N2	C1	H5	109.058
N2	C1	H6	111.219	N2	C1	H7	111.219
N2	C3	O4	172.863	H5	C1	H6	108.252
H5	C1	H7	108.252	H6	C1	H7	108.748

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.145
2	N	-0.147
3	C	0.167
4	O	-0.205
5	H	0.112
6	H	0.109
7	H	0.109

	x	y	z	Total
	2.395	1.539	0.000	2.847
CHELPG
AIM
ESP

	x	y	z
x	5.414	2.016	0.000
y	2.016	6.240	0.000
z	0.000	0.000	3.642

<r²>	84.258
(<r²>)^1/2	9.179

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)