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	hartrees
Energy at 0K	-207.830551
Energy at 298.15K
HF Energy	-207.612294
Nuclear repulsion energy	103.370907

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'	3172	3052	12.12	67.95	0.64	0.78
2	A'	3065	2949	48.03	207.50	0.01	0.02
3	A'	2324	2237	988.89	1.61	0.18	0.31
4	A'	1493	1437	2.55	3.98	0.29	0.45
5	A'	1460	1405	16.61	11.20	0.39	0.57
6	A'	1436	1382	30.75	21.44	0.19	0.32
7	A'	1151	1108	20.23	0.70	0.71	0.83
8	A'	881	848	27.13	14.06	0.12	0.22
9	A'	637	613	26.19	0.61	0.51	0.67
10	A'	185	178	17.57	2.27	0.65	0.79
11	A"	3141	3022	17.26	66.43	0.75	0.86
12	A"	1496	1439	6.79	6.99	0.75	0.86
13	A"	1128	1085	0.13	0.30	0.75	0.86
14	A"	579	558	17.75	0.52	0.75	0.86
15	A"	61	59	1.66	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	1.064	0.000
N2	0.000	0.608	0.000
C3	-0.569	-0.463	0.000
O4	-1.253	-1.430	0.000
H5	1.378	2.158	0.000
H6	1.903	0.709	0.895
H7	1.903	0.709	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4498	2.4732	3.6240	1.0938	1.0974	1.0974
N2	1.4498		1.2131	2.3926	2.0735	2.1055	2.1055
C3	2.4732	1.2131		1.1843	3.2648	2.8790	2.8790
O4	3.6240	2.3926	1.1843		4.4490	3.9167	3.9167
H5	1.0938	2.0735	3.2648	4.4490		1.7818	1.7818
H6	1.0974	2.1055	2.8790	3.9167	1.7818		1.7902
H7	1.0974	2.1055	2.8790	3.9167	1.7818	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.306	N2	C1	H5	108.397
N2	C1	H6	110.743	N2	C1	H7	110.743
N2	C3	O4	172.715	H5	C1	H6	108.805
H5	C1	H7	108.805	H6	C1	H7	109.299

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	0.988
2	N	-0.102
3	C	0.012
4	O	-0.306
5	H	-0.277
6	H	-0.158
7	H	-0.158

	x	y	z	Total
	2.574	1.462	0.000	2.960
CHELPG
AIM
ESP

	x	y	z
x	5.777	1.989	0.001
y	1.989	6.426	0.001
z	0.001	0.001	3.923

<r²>	84.176
(<r²>)^1/2	9.175

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)