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	hartrees
Energy at 0K	-207.867152
Energy at 298.15K
HF Energy	-207.867152
Nuclear repulsion energy	103.197742

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'	3087	3087	21.96	86.78	0.65	0.79
2	A'	2985	2985	57.37	167.59	0.02	0.04
3	A'	2340	2340	760.30	1.16	0.02	0.03
4	A'	1487	1487	1.21	9.68	0.64	0.78
5	A'	1456	1456	13.13	14.72	0.64	0.78
6	A'	1432	1432	39.55	38.53	0.34	0.50
7	A'	1138	1138	14.84	3.30	0.65	0.79
8	A'	864	864	30.18	6.98	0.20	0.34
9	A'	604	604	21.62	0.65	0.73	0.84
10	A'	182	182	14.29	2.28	0.61	0.76
11	A"	3052	3052	29.44	79.23	0.75	0.86
12	A"	1488	1488	4.21	22.50	0.75	0.86
13	A"	1108	1108	0.02	3.43	0.75	0.86
14	A"	542	542	19.77	0.64	0.75	0.86
15	A"	58	58	2.21	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.091	0.000
N2	0.000	0.601	0.000
C3	-0.558	-0.478	0.000
O4	-1.245	-1.447	0.000
H5	1.341	2.186	0.000
H6	1.904	0.754	0.894
H7	1.904	0.754	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4453	2.4774	3.6372	1.0957	1.0994	1.0994
N2	1.4453		1.2148	2.3975	2.0759	2.1091	2.1091
C3	2.4774	1.2148		1.1886	3.2713	2.8942	2.8942
O4	3.6372	2.3975	1.1886		4.4599	3.9451	3.9451
H5	1.0957	2.0759	3.2713	4.4599		1.7799	1.7799
H6	1.0994	2.1091	2.8942	3.9451	1.7799		1.7875
H7	1.0994	2.1091	2.8942	3.9451	1.7799	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.106	N2	C1	H5	108.790
N2	C1	H6	111.230	N2	C1	H7	111.230
N2	C3	O4	171.963	H5	C1	H6	108.363
H5	C1	H7	108.363	H6	C1	H7	108.779

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/6-31G**

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	-0.198
2	N	-0.431
3	C	0.595
4	O	-0.394
5	H	0.146
6	H	0.141
7	H	0.141

	x	y	z	Total
	2.454	1.359	0.000	2.805
CHELPG
AIM
ESP

	x	y	z
x	4.629	1.962	0.000
y	1.962	5.423	0.000
z	0.000	0.000	2.857

<r²>	83.967
(<r²>)^1/2	9.163

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)