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	hartrees
Energy at 0K	-207.937860
Energy at 298.15K
HF Energy	-207.937860
Nuclear repulsion energy	102.701274

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'	3052	3029	20.14	85.70	0.63	0.77
2	A'	2960	2937	52.75	163.87	0.02	0.04
3	A'	2304	2286	725.13	1.07	0.02	0.03
4	A'	1476	1464	1.28	11.58	0.72	0.84
5	A'	1443	1432	20.04	12.57	0.74	0.85
6	A'	1416	1405	33.97	40.63	0.32	0.48
7	A'	1129	1120	15.23	3.43	0.66	0.79
8	A'	847	841	28.24	6.95	0.21	0.34
9	A'	589	585	20.31	0.66	0.73	0.85
10	A'	181	179	14.02	2.30	0.61	0.76
11	A"	3018	2995	27.06	78.28	0.75	0.86
12	A"	1479	1467	3.88	23.18	0.75	0.86
13	A"	1099	1090	0.02	3.68	0.75	0.86
14	A"	527	523	17.44	0.63	0.75	0.86
15	A"	54	54	2.13	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	1.107	0.000
N2	0.000	0.599	0.000
C3	-0.556	-0.486	0.000
O4	-1.248	-1.460	0.000
H5	1.330	2.205	0.000
H6	1.913	0.777	0.896
H7	1.913	0.777	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4529	2.4928	3.6602	1.0990	1.1027	1.1027
N2	1.4529		1.2195	2.4079	2.0849	2.1198	2.1198
C3	2.4928	1.2195		1.1946	3.2862	2.9145	2.9145
O4	3.6602	2.4079	1.1946		4.4808	3.9747	3.9747
H5	1.0990	2.0849	3.2862	4.4808		1.7843	1.7843
H6	1.1027	2.1198	2.9145	3.9747	1.7843		1.7923
H7	1.1027	2.1198	2.9145	3.9747	1.7843	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.583	N2	C1	H5	108.782
N2	C1	H6	111.355	N2	C1	H7	111.355
N2	C3	O4	171.754	H5	C1	H6	108.268
H5	C1	H7	108.268	H6	C1	H7	108.716

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/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	-0.159
2	N	-0.396
3	C	0.564
4	O	-0.386
5	H	0.128
6	H	0.124
7	H	0.124

	x	y	z	Total
	2.420	1.392	0.000	2.792
CHELPG
AIM
ESP

	x	y	z
x	4.662	2.003	0.000
y	2.003	5.478	0.000
z	0.000	0.000	2.857

<r²>	84.853
(<r²>)^1/2	9.212

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)