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	hartrees
Energy at 0K	-207.803929
Energy at 298.15K
HF Energy	-207.803929
Nuclear repulsion energy	104.364358

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'	3154	3023	19.21	84.46	0.66	0.79
2	A'	3055	2928	50.45	165.61	0.02	0.03
3	A'	2439	2338	1054.18	2.26	0.03	0.06
4	A'	1547	1483	2.89	12.21	0.14	0.25
5	A'	1505	1442	12.30	20.58	0.62	0.77
6	A'	1475	1413	29.75	21.23	0.46	0.63
7	A'	1166	1117	14.88	2.42	0.61	0.76
8	A'	906	869	31.47	7.22	0.21	0.35
9	A'	648	621	30.59	0.41	0.66	0.80
10	A'	167	160	17.64	1.80	0.68	0.81
11	A"	3122	2993	25.96	78.50	0.75	0.86
12	A"	1524	1461	7.86	16.03	0.75	0.86
13	A"	1141	1093	0.01	2.02	0.75	0.86
14	A"	606	581	27.75	0.67	0.75	0.86
15	A"	53	51	2.66	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	1.136	0.000
N2	0.000	0.570	0.000
C3	-0.549	-0.493	0.000
O4	-1.195	-1.467	0.000
H5	1.233	2.223	0.000
H6	1.873	0.833	0.889
H7	1.873	0.833	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4296	2.4735	3.6146	1.0900	1.0936	1.0936
N2	1.4296		1.1959	2.3616	2.0625	2.0902	2.0902
C3	2.4735	1.1959		1.1692	3.2483	2.9010	2.9010
O4	3.6146	2.3616	1.1692		4.4174	3.9368	3.9368
H5	1.0900	2.0625	3.2483	4.4174		1.7695	1.7695
H6	1.0936	2.0902	2.9010	3.9368	1.7695		1.7778
H7	1.0936	2.0902	2.9010	3.9368	1.7695	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.658	N2	C1	H5	109.143
N2	C1	H6	111.169	N2	C1	H7	111.169
N2	C3	O4	173.764	H5	C1	H6	108.263
H5	C1	H7	108.263	H6	C1	H7	108.744

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/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	-0.552
2	N	-0.395
3	C	0.509
4	O	-0.296
5	H	0.250
6	H	0.242
7	H	0.242

	x	y	z	Total
	2.499	1.552	0.000	2.942
CHELPG
AIM
ESP

	x	y	z
x	4.442	1.847	0.000
y	1.847	5.438	0.000
z	0.000	0.000	2.916

<r²>	83.142
(<r²>)^1/2	9.118

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)