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	hartrees
Energy at 0K	-207.973245
Energy at 298.15K
HF Energy	-207.973245
Nuclear repulsion energy	104.272079

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'	3167	2997	9.22	75.83	0.65	0.79
2	A'	3075	2910	34.99	185.22	0.01	0.02
3	A'	2453	2321	1353.50	4.92	0.07	0.13
4	A'	1570	1485	2.82	19.97	0.18	0.31
5	A'	1503	1422	11.39	15.78	0.66	0.79
6	A'	1469	1390	30.41	15.20	0.45	0.62
7	A'	1163	1100	15.31	2.45	0.65	0.79
8	A'	884	836	36.42	7.20	0.17	0.29
9	A'	646	611	39.86	0.42	0.60	0.75
10	A'	130	123	19.27	2.24	0.74	0.85
11	A"	3144	2975	12.74	67.86	0.75	0.86
12	A"	1516	1435	8.02	13.70	0.75	0.86
13	A"	1142	1080	0.13	1.64	0.75	0.86
14	A"	623	590	36.82	0.83	0.75	0.86
15	A"	45	42	3.89	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.217	1.276	0.000
N2	0.000	0.522	0.000
C3	-0.510	-0.549	0.000
O4	-1.103	-1.557	0.000
H5	0.977	2.337	0.000
H6	1.807	1.051	0.888
H7	1.807	1.051	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4314	2.5128	3.6623	1.0873	1.0902	1.0902
N2	1.4314		1.1865	2.3543	2.0610	2.0814	2.0814
C3	2.5128	1.1865		1.1700	3.2466	2.9523	2.9523
O4	3.6623	2.3543	1.1700		4.4153	4.0074	4.0074
H5	1.0873	2.0610	3.2466	4.4153		1.7698	1.7698
H6	1.0902	2.0814	2.9523	4.0074	1.7698		1.7769
H7	1.0902	2.0814	2.9523	4.0074	1.7698	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	147.276	N2	C1	H5	109.068
N2	C1	H6	110.542	N2	C1	H7	110.542
N2	C3	O4	175.030	H5	C1	H6	108.739
H5	C1	H7	108.739	H6	C1	H7	109.167

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	-0.274
2	N	-0.340
3	C	0.511
4	O	-0.362
5	H	0.159
6	H	0.153
7	H	0.153

	x	y	z	Total
	2.645	2.178	0.000	3.426
CHELPG
AIM
ESP

	x	y	z
x	4.430	1.903	0.000
y	1.903	6.176	0.000
z	0.000	0.000	3.134

<r²>	84.494
(<r²>)^1/2	9.192

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)