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	hartrees
Energy at 0K	-38.991126
Energy at 298.15K
HF Energy	-38.991126
Nuclear repulsion energy	55.293962

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'	3155	3155	26.36	88.92	0.65	0.79
2	A'	3052	3052	62.70	176.02	0.01	0.02
3	A'	2370	2370	1162.70	2.19	0.03	0.05
4	A'	1523	1523	1.38	6.90	0.36	0.53
5	A'	1495	1495	12.28	19.18	0.50	0.66
6	A'	1475	1475	43.79	24.22	0.38	0.55
7	A'	1164	1164	16.76	4.07	0.64	0.78
8	A'	889	889	40.02	10.93	0.18	0.31
9	A'	641	641	31.51	0.44	0.70	0.82
10	A'	162	162	18.34	1.61	0.71	0.83
11	A"	3125	3125	35.08	79.39	0.75	0.86
12	A"	1525	1525	6.56	17.44	0.75	0.86
13	A"	1138	1138	0.06	2.79	0.75	0.86
14	A"	597	597	27.59	0.73	0.75	0.86
15	A"	70	70	2.60	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	1.091	0.000
N2	0.000	0.592	0.000
C3	-0.568	-0.472	0.000
O4	-1.240	-1.443	0.000
H5	1.338	2.183	0.000
H6	1.902	0.753	0.892
H7	1.902	0.753	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4531	2.4858	3.6342	1.0916	1.0952	1.0952
N2	1.4531		1.2060	2.3830	2.0785	2.1067	2.1067
C3	2.4858	1.2060		1.1809	3.2679	2.8976	2.8976
O4	3.6342	2.3830	1.1809		4.4487	3.9355	3.9355
H5	1.0916	2.0785	3.2679	4.4487		1.7773	1.7773
H6	1.0952	2.1067	2.8976	3.9355	1.7773		1.7849
H7	1.0952	2.1067	2.8976	3.9355	1.7773	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.219	N2	C1	H5	108.701
N2	C1	H6	110.744	N2	C1	H7	110.744
N2	C3	O4	173.445	H5	C1	H6	108.726
H5	C1	H7	108.726	H6	C1	H7	109.150

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	-0.457
2	N	-0.036
3	C	0.153
4	O	-0.264
5	H	0.209
6	H	0.198
7	H	0.198

	x	y	z	Total
	2.717	1.529	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	4.648	1.871	0.000
y	1.871	5.624	0.000
z	0.000	0.000	3.107

<r²>	68.766
(<r²>)^1/2	8.292

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)