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	hartrees
Energy at 0K	-207.879030
Energy at 298.15K
HF Energy	-207.640634
Nuclear repulsion energy	103.905888

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'	3159	3159	16.60	80.74	0.65	0.79
2	A'	3059	3059	47.88	164.53	0.01	0.03
3	A'	2372	2372	899.07	0.87	0.02	0.04
4	A'	1519	1519	3.12	7.45	0.62	0.76
5	A'	1486	1486	16.26	10.47	0.62	0.76
6	A'	1465	1465	34.13	27.34	0.30	0.46
7	A'	1166	1166	17.21	2.53	0.58	0.74
8	A'	886	886	30.25	11.38	0.20	0.34
9	A'	643	643	26.69	0.44	0.64	0.78
10	A'	182	182	17.16	1.68	0.69	0.82
11	A"	3127	3127	23.81	72.40	0.75	0.86
12	A"	1524	1524	6.55	14.63	0.75	0.86
13	A"	1141	1141	0.04	2.02	0.75	0.86
14	A"	591	591	22.82	0.61	0.75	0.86
15	A"	63	63	2.20	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	1.069	0.000
N2	0.000	0.598	0.000
C3	-0.568	-0.465	0.000
O4	-1.243	-1.427	0.000
H5	1.359	2.157	0.000
H6	1.898	0.724	0.889
H7	1.898	0.724	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4449	2.4683	3.6108	1.0882	1.0917	1.0917
N2	1.4449		1.2051	2.3764	2.0684	2.0992	2.0992
C3	2.4683	1.2051		1.1757	3.2540	2.8778	2.8778
O4	3.6108	2.3764	1.1757		4.4295	3.9090	3.9090
H5	1.0882	2.0684	3.2540	4.4295		1.7703	1.7703
H6	1.0917	2.0992	2.8778	3.9090	1.7703		1.7781
H7	1.0917	2.0992	2.8778	3.9090	1.7703	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.134	N2	C1	H5	108.667
N2	C1	H6	110.932	N2	C1	H7	110.932
N2	C3	O4	173.081	H5	C1	H6	108.603
H5	C1	H7	108.603	H6	C1	H7	109.043

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-0.164
2	N	-0.395
3	C	0.449
4	O	-0.274
5	H	0.131
6	H	0.126
7	H	0.126

	x	y	z	Total
	2.542	1.370	0.000	2.888
CHELPG
AIM
ESP

	x	y	z
x	4.639	1.918	0.002
y	1.918	5.460	0.000
z	0.002	0.000	2.950

<r²>	83.317
(<r²>)^1/2	9.128

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)