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	hartrees
Energy at 0K	-206.574000
Energy at 298.15K
HF Energy	-206.423950
Nuclear repulsion energy	102.551945

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'	3169	3169	15.10	82.02	0.62	0.77
2	A'	3075	3075	36.98	135.19	0.02	0.03
3	A'	2373	2373	611.09	2.42	0.17	0.30
4	A'	1583	1583	7.78	23.80	0.75	0.86
5	A'	1523	1523	28.63	19.62	0.58	0.74
6	A'	1433	1433	16.66	30.21	0.29	0.45
7	A'	1183	1183	11.68	3.50	0.68	0.81
8	A'	822	822	34.29	9.05	0.24	0.39
9	A'	578	578	20.14	0.63	0.29	0.45
10	A'	167	167	15.45	1.46	0.74	0.85
11	A"	3133	3133	20.64	67.60	0.75	0.86
12	A"	1594	1594	7.92	28.00	0.75	0.86
13	A"	1165	1165	0.04	3.15	0.75	0.86
14	A"	535	535	20.83	0.53	0.75	0.86
15	A"	60	60	4.37	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.275	1.250	0.000
N2	0.000	0.549	0.000
C3	-0.519	-0.537	0.000
O4	-1.166	-1.554	0.000
H5	1.083	2.322	0.000
H6	1.856	0.996	0.890
H7	1.856	0.996	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4553	2.5327	3.7180	1.0893	1.0933	1.0933
N2	1.4553		1.2036	2.4044	2.0784	2.1068	2.1068
C3	2.5327	1.2036		1.2052	3.2780	2.9642	2.9642
O4	3.7180	2.4044	1.2052		4.4818	4.0534	4.0534
H5	1.0893	2.0784	3.2780	4.4818		1.7751	1.7751
H6	1.0933	2.1068	2.9642	4.0534	1.7751		1.7805
H7	1.0933	2.1068	2.9642	4.0534	1.7751	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.386	N2	C1	H5	108.672
N2	C1	H6	110.713	N2	C1	H7	110.713
N2	C3	O4	173.096	H5	C1	H6	108.834
H5	C1	H7	108.834	H6	C1	H7	109.031

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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	-0.373
2	N	-0.598
3	C	0.750
4	O	-0.455
5	H	0.233
6	H	0.222
7	H	0.222

	x	y	z	Total
	2.703	1.956	0.000	3.336
CHELPG
AIM
ESP

	x	y	z
x	3.685	1.920	0.001
y	1.920	5.238	0.000
z	0.001	0.000	2.299

<r²>	86.252
(<r²>)^1/2	9.287

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)