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	hartrees
Energy at 0K	-208.018310
Energy at 298.15K
HF Energy	-208.018310
Nuclear repulsion energy	103.118806

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'	3043	3036	17.00	90.45	0.59	0.74
2	A'	2955	2948	51.00	207.38	0.02	0.04
3	A'	2300	2294	896.90	1.80	0.01	0.02
4	A'	1469	1465	0.52	6.12	0.49	0.65
5	A'	1442	1438	21.39	12.49	0.65	0.79
6	A'	1412	1408	24.53	38.97	0.27	0.43
7	A'	1125	1122	15.68	3.47	0.68	0.81
8	A'	832	830	30.61	7.10	0.17	0.29
9	A'	607	605	24.75	0.70	0.69	0.81
10	A'	176	176	15.68	2.76	0.69	0.82
11	A"	3008	3000	24.60	85.63	0.75	0.86
12	A"	1470	1466	6.19	17.25	0.75	0.86
13	A"	1099	1097	0.01	2.55	0.75	0.86
14	A"	562	560	21.44	0.76	0.75	0.86
15	A"	54	53	2.47	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.334	1.147	0.000
N2	0.000	0.577	0.000
C3	-0.553	-0.497	0.000
O4	-1.216	-1.482	0.000
H5	1.251	2.239	0.000
H6	1.894	0.840	0.894
H7	1.894	0.840	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4506	2.5026	3.6625	1.0950	1.0989	1.0989
N2	1.4506		1.2081	2.3915	2.0801	2.1107	2.1107
C3	2.5026	1.2081		1.1875	3.2771	2.9280	2.9280
O4	3.6625	2.3915	1.1875		4.4646	3.9826	3.9826
H5	1.0950	2.0801	3.2771	4.4646		1.7804	1.7804
H6	1.0989	2.1107	2.9280	3.9826	1.7804		1.7890
H7	1.0989	2.1107	2.9280	3.9826	1.7804	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.368	N2	C1	H5	108.795
N2	C1	H6	111.014	N2	C1	H7	111.014
N2	C3	O4	173.305	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	108.967

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/TZVP

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	-0.270
2	N	-0.252
3	C	0.371
4	O	-0.281
5	H	0.151
6	H	0.141
7	H	0.141

	x	y	z	Total
	2.626	1.656	0.000	3.104
CHELPG
AIM
ESP

	x	y	z
x	5.067	2.075	0.000
y	2.075	6.204	0.000
z	0.000	0.000	3.359

<r²>	85.205
(<r²>)^1/2	9.231

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)