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	hartrees
Energy at 0K	-208.013864
Energy at 298.15K
HF Energy	-208.013864
Nuclear repulsion energy	103.815383

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'	3127	3018	18.03	79.61	0.66	0.80
2	A'	3031	2925	47.33	153.42	0.01	0.03
3	A'	2374	2291	870.81	0.82	0.01	0.03
4	A'	1516	1463	1.15	7.17	0.50	0.66
5	A'	1488	1436	11.01	14.94	0.55	0.71
6	A'	1457	1406	42.25	26.83	0.32	0.48
7	A'	1159	1118	18.69	2.26	0.68	0.81
8	A'	879	848	28.92	8.05	0.18	0.30
9	A'	643	621	24.41	0.47	0.71	0.83
10	A'	176	170	15.39	1.80	0.58	0.73
11	A"	3098	2989	23.50	72.30	0.75	0.86
12	A"	1517	1464	3.98	17.44	0.75	0.86
13	A"	1133	1093	0.05	2.37	0.75	0.86
14	A"	592	572	20.24	0.65	0.75	0.86
15	A"	44	42	1.89	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	1.096	0.000
N2	0.000	0.590	0.000
C3	-0.558	-0.478	0.000
O4	-1.230	-1.445	0.000
H5	1.311	2.187	0.000
H6	1.893	0.766	0.891
H7	1.893	0.766	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4412	2.4736	3.6213	1.0917	1.0949	1.0949
N2	1.4412		1.2052	2.3780	2.0667	2.0997	2.0997
C3	2.4736	1.2052		1.1775	3.2559	2.8900	2.8900
O4	3.6213	2.3780	1.1775		4.4334	3.9293	3.9293
H5	1.0917	2.0667	3.2559	4.4334		1.7754	1.7754
H6	1.0949	2.0997	2.8900	3.9293	1.7754		1.7826
H7	1.0949	2.0997	2.8900	3.9293	1.7754	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.181	N2	C1	H5	108.579
N2	C1	H6	111.032	N2	C1	H7	111.032
N2	C3	O4	172.822	H5	C1	H6	108.574
H5	C1	H7	108.574	H6	C1	H7	108.983

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.356
2	N	-0.402
3	C	0.584
4	O	-0.326
5	H	0.170
6	H	0.165
7	H	0.165

	x	y	z	Total
	2.360	1.386	0.000	2.737
CHELPG
AIM
ESP

	x	y	z
x	4.824	1.824	0.000
y	1.824	5.482	0.000
z	0.000	0.000	3.177

<r²>	83.252
(<r²>)^1/2	9.124

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)