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	hartrees
Energy at 0K	-207.934025
Energy at 298.15K
HF Energy	-207.934025
Nuclear repulsion energy	102.691526

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'	3055	3030	21.32	86.88	0.62	0.77
2	A'	2964	2940	53.30	159.19	0.02	0.05
3	A'	2305	2286	723.80	1.04	0.02	0.03
4	A'	1489	1477	2.02	13.97	0.74	0.85
5	A'	1454	1442	25.41	13.19	0.73	0.85
6	A'	1422	1410	28.66	39.64	0.30	0.46
7	A'	1137	1128	15.25	3.79	0.67	0.80
8	A'	848	842	28.67	7.03	0.21	0.35
9	A'	589	584	20.33	0.65	0.73	0.84
10	A'	180	179	14.00	2.27	0.61	0.76
11	A"	3019	2994	28.40	79.27	0.75	0.86
12	A"	1494	1482	4.05	23.96	0.75	0.86
13	A"	1107	1098	0.02	4.00	0.75	0.86
14	A"	527	523	17.51	0.63	0.75	0.86
15	A"	54	53	2.14	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	1.108	0.000
N2	0.000	0.599	0.000
C3	-0.556	-0.486	0.000
O4	-1.248	-1.460	0.000
H5	1.327	2.207	0.000
H6	1.912	0.777	0.897
H7	1.912	0.777	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4528	2.4930	3.6604	1.1001	1.1039	1.1039
N2	1.4528		1.2194	2.4079	2.0850	2.1198	2.1198
C3	2.4930	1.2194		1.1947	3.2865	2.9145	2.9145
O4	3.6604	2.4079	1.1947		4.4811	3.9744	3.9744
H5	1.1001	2.0850	3.2865	4.4811		1.7868	1.7868
H6	1.1039	2.1198	2.9145	3.9744	1.7868		1.7947
H7	1.1039	2.1198	2.9145	3.9744	1.7868	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.626	N2	C1	H5	108.732
N2	C1	H6	111.290	N2	C1	H7	111.290
N2	C3	O4	171.776	H5	C1	H6	108.335
H5	C1	H7	108.335	H6	C1	H7	108.770

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	-0.289
2	N	-0.380
3	C	0.562
4	O	-0.386
5	H	0.167
6	H	0.163
7	H	0.163

	x	y	z	Total
	2.417	1.394	0.000	2.790
CHELPG
AIM
ESP

	x	y	z
x	4.615	1.993	0.000
y	1.993	5.444	0.000
z	0.000	0.000	2.827

<r²>	84.864
(<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)