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	hartrees
Energy at 0K	-38.987265
Energy at 298.15K
HF Energy	-38.987265
Nuclear repulsion energy	55.074292

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'	3121	3026	25.92	88.57	0.65	0.78
2	A'	3021	2929	60.63	180.03	0.01	0.03
3	A'	2313	2242	1025.52	1.28	0.02	0.04
4	A'	1506	1460	1.60	9.66	0.71	0.83
5	A'	1474	1429	27.53	10.97	0.75	0.85
6	A'	1447	1402	30.89	32.23	0.27	0.43
7	A'	1151	1116	17.20	4.51	0.66	0.79
8	A'	862	836	36.27	10.52	0.18	0.31
9	A'	621	602	27.71	0.47	0.70	0.82
10	A'	167	162	17.19	1.82	0.68	0.81
11	A"	3088	2993	35.76	82.64	0.75	0.86
12	A"	1513	1467	5.29	18.47	0.75	0.86
13	A"	1123	1089	0.05	3.39	0.75	0.86
14	A"	569	551	22.54	0.80	0.75	0.86
15	A"	44	42	2.27	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.375	1.084	0.000
N2	0.000	0.599	0.000
C3	-0.570	-0.470	0.000
O4	-1.252	-1.443	0.000
H5	1.361	2.178	0.000
H6	1.912	0.741	0.893
H7	1.912	0.741	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4581	2.4899	3.6451	1.0937	1.0974	1.0974
N2	1.4581		1.2121	2.3953	2.0843	2.1155	2.1155
C3	2.4899	1.2121		1.1877	3.2775	2.9031	2.9031
O4	3.6451	2.3953	1.1877		4.4651	3.9474	3.9474
H5	1.0937	2.0843	3.2775	4.4651		1.7790	1.7790
H6	1.0974	2.1155	2.9031	3.9474	1.7790		1.7868
H7	1.0974	2.1155	2.9031	3.9474	1.7790	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.464	N2	C1	H5	108.698
N2	C1	H6	110.970	N2	C1	H7	110.970
N2	C3	O4	172.991	H5	C1	H6	108.571
H5	C1	H7	108.571	H6	C1	H7	108.996

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/CEP-121G*

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	-0.445
2	N	0.016
3	C	0.091
4	O	-0.236
5	H	0.199
6	H	0.187
7	H	0.187

	x	y	z	Total
	2.660	1.491	0.000	3.049
CHELPG
AIM
ESP

	x	y	z
x	4.819	1.921	0.000
y	1.921	5.677	0.000
z	0.000	0.000	3.163

<r²>	69.272
(<r²>)^1/2	8.323

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)