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	hartrees
Energy at 0K	-207.937276
Energy at 298.15K
HF Energy	-207.662701
Nuclear repulsion energy	104.102782

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'	3157	3157	11.51	67.76	0.65	0.78
2	A'	3063	3063	45.26	191.60	0.01	0.03
3	A'	2360	2360	1037.12	1.21	0.08	0.15
4	A'	1522	1522	3.11	3.98	0.39	0.56
5	A'	1489	1489	17.34	10.79	0.37	0.54
6	A'	1465	1465	28.70	24.04	0.20	0.34
7	A'	1167	1167	19.26	0.71	0.74	0.85
8	A'	879	879	27.88	12.44	0.12	0.21
9	A'	644	644	28.12	0.50	0.56	0.72
10	A'	174	174	17.90	2.07	0.67	0.80
11	A"	3130	3130	15.73	65.80	0.75	0.86
12	A"	1526	1526	7.28	7.21	0.75	0.86
13	A"	1144	1144	0.12	0.32	0.75	0.86
14	A"	597	597	19.96	0.46	0.75	0.86
15	A"	47	47	1.85	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	1.105	0.000
N2	0.000	0.583	0.000
C3	-0.559	-0.479	0.000
O4	-1.220	-1.449	0.000
H5	1.296	2.189	0.000
H6	1.883	0.781	0.886
H7	1.883	0.781	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4397	2.4740	3.6177	1.0849	1.0880	1.0880
N2	1.4397		1.2001	2.3706	2.0634	2.0905	2.0905
C3	2.4740	1.2001		1.1743	3.2491	2.8868	2.8868
O4	3.6177	2.3706	1.1743		4.4234	3.9226	3.9226
H5	1.0849	2.0634	3.2491	4.4234		1.7648	1.7648
H6	1.0880	2.0905	2.8868	3.9226	1.7648		1.7725
H7	1.0880	2.0905	2.8868	3.9226	1.7648	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.003	N2	C1	H5	108.824
N2	C1	H6	110.823	N2	C1	H7	110.823
N2	C3	O4	173.467	H5	C1	H6	108.614
H5	C1	H7	108.614	H6	C1	H7	109.086

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	-0.025
2	N	-0.914
3	C	1.114
4	O	-0.624
5	H	0.147
6	H	0.151
7	H	0.151

	x	y	z	Total
	2.547	1.597	0.000	3.006
CHELPG
AIM
ESP

	x	y	z
x	5.542	1.955	0.001
y	1.955	6.350	0.000
z	0.001	0.000	3.804

<r²>	83.574
(<r²>)^1/2	9.142

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)