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	hartrees
Energy at 0K	-206.835580
Energy at 298.15K
HF Energy	-206.835580
Nuclear repulsion energy	102.872559

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'	3127	3008	17.59	89.09	0.61	0.76
2	A'	3041	2925	40.68	152.08	0.02	0.04
3	A'	2419	2327	720.52	5.62	0.19	0.31
4	A'	1562	1503	6.98	24.22	0.75	0.86
5	A'	1515	1457	25.20	12.67	0.69	0.81
6	A'	1459	1404	14.93	47.11	0.34	0.50
7	A'	1172	1128	9.68	2.80	0.70	0.82
8	A'	827	796	37.81	4.90	0.26	0.42
9	A'	576	554	22.76	0.50	0.41	0.58
10	A'	142	137	14.46	1.59	0.72	0.84
11	A"	3093	2975	22.91	75.83	0.75	0.86
12	A"	1573	1513	8.47	28.76	0.75	0.86
13	A"	1150	1106	0.14	2.69	0.75	0.86
14	A"	546	525	24.16	0.62	0.75	0.86
15	A"	42	40	5.00	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.191	1.336	0.000
N2	0.000	0.519	0.000
C3	-0.489	-0.572	0.000
O4	-1.089	-1.611	0.000
H5	0.904	2.389	0.000
H6	1.799	1.141	0.891
H7	1.799	1.141	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4439	2.5414	3.7254	1.0922	1.0960	1.0960
N2	1.4439		1.1951	2.3920	2.0772	2.1012	2.1012
C3	2.5414	1.1951		1.2000	3.2720	2.9929	2.9929
O4	3.7254	2.3920	1.2000		4.4690	4.0868	4.0868
H5	1.0922	2.0772	3.2720	4.4690		1.7760	1.7760
H6	1.0960	2.1012	2.9929	4.0868	1.7760		1.7820
H7	1.0960	2.1012	2.9929	4.0868	1.7760	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	148.583	N2	C1	H5	109.196
N2	C1	H6	110.897	N2	C1	H7	110.897
N2	C3	O4	174.133	H5	C1	H6	108.508
H5	C1	H7	108.508	H6	C1	H7	108.771

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/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	-0.382
2	N	-0.606
3	C	0.772
4	O	-0.466
5	H	0.233
6	H	0.224
7	H	0.224

	x	y	z	Total
	2.540	2.192	0.000	3.355
CHELPG
AIM
ESP

	x	y	z
x	3.529	1.845	0.000
y	1.845	5.342	0.000
z	0.000	0.000	2.308

<r²>	86.261
(<r²>)^1/2	9.288

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)