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	hartrees
Energy at 0K	-207.807744
Energy at 298.15K
HF Energy	-207.594523
Nuclear repulsion energy	103.404186

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'	3192	3192	12.25	78.76	0.67	0.80
2	A'	3085	3085	51.23	175.37	0.02	0.03
3	A'	2359	2359	987.30	1.19	0.15	0.25
4	A'	1528	1528	3.84	6.52	0.69	0.81
5	A'	1492	1492	24.61	8.65	0.57	0.73
6	A'	1469	1469	24.26	32.90	0.27	0.43
7	A'	1172	1172	19.81	2.26	0.68	0.81
8	A'	877	877	31.99	13.33	0.14	0.24
9	A'	614	614	27.81	0.72	0.64	0.78
10	A'	171	171	18.75	2.64	0.75	0.86
11	A"	3161	3161	18.71	77.16	0.75	0.86
12	A"	1533	1533	6.47	13.80	0.75	0.86
13	A"	1146	1146	0.16	1.37	0.75	0.86
14	A"	571	571	23.97	0.56	0.75	0.86
15	A"	63	63	2.84	1.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.341	1.125	0.000
N2	0.000	0.587	0.000
C3	-0.553	-0.488	0.000
O4	-1.222	-1.469	0.000
H5	1.278	2.210	0.000
H6	1.885	0.804	0.890
H7	1.885	0.804	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4444	2.4871	3.6459	1.0875	1.0911	1.0911
N2	1.4444		1.2091	2.3916	2.0658	2.0959	2.0959
C3	2.4871	1.2091		1.1872	3.2608	2.8992	2.8992
O4	3.6459	2.3916	1.1872		4.4479	3.9514	3.9514
H5	1.0875	2.0658	3.2608	4.4479		1.7712	1.7712
H6	1.0911	2.0959	2.8992	3.9514	1.7712		1.7790
H7	1.0911	2.0959	2.8992	3.9514	1.7712	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.041	N2	C1	H5	108.532
N2	C1	H6	110.737	N2	C1	H7	110.737
N2	C3	O4	172.863	H5	C1	H6	108.778
H5	C1	H7	108.778	H6	C1	H7	109.229

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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	-0.314
2	N	-0.344
3	C	0.626
4	O	-0.448
5	H	0.162
6	H	0.158
7	H	0.158

	x	y	z	Total
	2.770	1.668	0.000	3.233
CHELPG
AIM
ESP

	x	y	z
x	4.957	2.079	0.001
y	2.079	6.198	0.000
z	0.001	0.000	3.273

<r²>	84.609
(<r²>)^1/2	9.198

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)