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	hartrees
Energy at 0K	-208.053193
Energy at 298.15K
HF Energy	-208.053193
Nuclear repulsion energy	103.843390

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'	3126	3126	20.55	85.00	0.64	0.78
2	A'	3029	3029	50.15	177.59	0.02	0.03
3	A'	2372	2372	940.54	1.28	0.01	0.01
4	A'	1516	1516	1.94	7.25	0.56	0.72
5	A'	1485	1485	13.48	12.87	0.55	0.71
6	A'	1454	1454	36.64	27.68	0.32	0.49
7	A'	1156	1156	17.89	2.70	0.61	0.76
8	A'	874	874	32.53	8.28	0.20	0.33
9	A'	635	635	26.34	0.47	0.68	0.81
10	A'	179	179	16.54	1.85	0.67	0.80
11	A"	3093	3093	29.06	79.33	0.75	0.86
12	A"	1520	1520	5.63	15.28	0.75	0.86
13	A"	1128	1128	0.03	2.29	0.75	0.86
14	A"	583	583	22.89	0.62	0.75	0.86
15	A"	55	55	2.38	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	1.092	0.000
N2	0.000	0.589	0.000
C3	-0.561	-0.476	0.000
O4	-1.234	-1.440	0.000
H5	1.319	2.182	0.000
H6	1.894	0.759	0.891
H7	1.894	0.759	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4455	2.4762	3.6217	1.0898	1.0936	1.0936
N2	1.4455		1.2037	2.3750	2.0679	2.0999	2.0999
C3	2.4762	1.2037		1.1759	3.2554	2.8889	2.8889
O4	3.6217	2.3750	1.1759		4.4313	3.9258	3.9258
H5	1.0898	2.0679	3.2554	4.4313		1.7745	1.7745
H6	1.0936	2.0999	2.8889	3.9258	1.7745		1.7828
H7	1.0936	2.0999	2.8889	3.9258	1.7745	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.170	N2	C1	H5	108.486
N2	C1	H6	110.827	N2	C1	H7	110.827
N2	C3	O4	172.918	H5	C1	H6	108.726
H5	C1	H7	108.726	H6	C1	H7	109.195

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/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	-0.163
2	N	-0.436
3	C	0.506
4	O	-0.300
5	H	0.134
6	H	0.130
7	H	0.130

	x	y	z	Total
	2.545	1.426	0.000	2.917
CHELPG
AIM
ESP

	x	y	z
x	4.675	1.911	0.000
y	1.911	5.469	0.000
z	0.000	0.000	2.977

<r²>	83.430
(<r²>)^1/2	9.134

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)