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	hartrees
Energy at 0K	-208.029672
Energy at 298.15K
HF Energy	-208.029672
Nuclear repulsion energy	103.239542

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'	3042	3042	16.38	83.30	0.60	0.75
2	A'	2957	2957	49.22	209.98	0.02	0.04
3	A'	2282	2282	882.37	1.57	0.01	0.01
4	A'	1467	1467	1.00	5.03	0.53	0.69
5	A'	1438	1438	20.17	9.07	0.64	0.78
6	A'	1405	1405	25.46	33.59	0.22	0.36
7	A'	1125	1125	16.91	1.87	0.71	0.83
8	A'	838	838	27.36	7.83	0.16	0.27
9	A'	614	614	23.58	0.55	0.74	0.85
10	A'	180	180	15.19	2.41	0.64	0.78
11	A"	3009	3009	22.27	80.10	0.75	0.86
12	A"	1469	1469	5.54	12.85	0.75	0.86
13	A"	1099	1099	0.02	1.49	0.75	0.86
14	A"	560	560	16.99	0.56	0.75	0.86
15	A"	47	47	1.75	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	1.108	0.000
N2	0.000	0.590	0.000
C3	-0.561	-0.482	0.000
O4	-1.236	-1.456	0.000
H5	1.315	2.201	0.000
H6	1.903	0.780	0.893
H7	1.903	0.780	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4517	2.4906	3.6463	1.0939	1.0975	1.0975
N2	1.4517		1.2094	2.3903	2.0799	2.1106	2.1106
C3	2.4906	1.2094		1.1855	3.2737	2.9088	2.9088
O4	3.6463	2.3903	1.1855		4.4592	3.9563	3.9563
H5	1.0939	2.0799	3.2737	4.4592		1.7786	1.7786
H6	1.0975	2.1106	2.9088	3.9563	1.7786		1.7867
H7	1.0975	2.1106	2.9088	3.9563	1.7786	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.576	N2	C1	H5	108.767
N2	C1	H6	111.011	N2	C1	H7	111.011
N2	C3	O4	172.938	H5	C1	H6	108.506
H5	C1	H7	108.506	H6	C1	H7	108.973

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/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	-0.134
2	N	-0.159
3	C	0.162
4	O	-0.208
5	H	0.117
6	H	0.111
7	H	0.111

	x	y	z	Total
	2.474	1.524	0.000	2.905
CHELPG
AIM
ESP

	x	y	z
x	5.472	2.016	0.000
y	2.016	6.209	0.000
z	0.000	0.000	3.657

<r²>	84.691
(<r²>)^1/2	9.203

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)