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	hartrees
Energy at 0K	-207.782506
Energy at 298.15K
HF Energy	-207.782506
Nuclear repulsion energy	103.990182

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	11.81	70.86	0.66	0.80
2	A'	3052	3052	48.32	224.76	0.01	0.03
3	A'	2396	2396	1109.40	1.99	0.04	0.08
4	A'	1523	1523	3.05	18.58	0.14	0.24
5	A'	1463	1463	11.24	11.06	0.53	0.69
6	A'	1432	1432	28.70	9.40	0.26	0.41
7	A'	1143	1143	18.01	0.57	0.73	0.85
8	A'	907	907	26.51	9.12	0.10	0.19
9	A'	649	649	28.08	0.71	0.41	0.59
10	A'	176	176	17.69	2.33	0.60	0.75
11	A"	3129	3129	16.77	71.12	0.75	0.86
12	A"	1480	1480	7.62	7.19	0.75	0.86
13	A"	1118	1118	0.01	0.26	0.75	0.86
14	A"	599	599	20.33	0.61	0.75	0.86
15	A"	63	63	1.74	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	1.096	0.000
N2	0.000	0.590	0.000
C3	-0.559	-0.476	0.000
O4	-1.224	-1.446	0.000
H5	1.308	2.190	0.000
H6	1.888	0.765	0.894
H7	1.888	0.765	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4348	2.4672	3.6116	1.0947	1.0980	1.0980
N2	1.4348		1.2039	2.3749	2.0668	2.0962	2.0962
C3	2.4672	1.2039		1.1752	3.2550	2.8855	2.8855
O4	3.6116	2.3749	1.1752		4.4302	3.9200	3.9200
H5	1.0947	2.0668	3.2550	4.4302		1.7792	1.7792
H6	1.0980	2.0962	2.8855	3.9200	1.7792		1.7875
H7	1.0980	2.0962	2.8855	3.9200	1.7792	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.291	N2	C1	H5	108.837
N2	C1	H6	111.009	N2	C1	H7	111.009
N2	C3	O4	173.198	H5	C1	H6	108.468
H5	C1	H7	108.468	H6	C1	H7	108.978

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	1.328
2	N	0.220
3	C	-0.119
4	O	-0.933
5	H	-0.193
6	H	-0.151
7	H	-0.151

	x	y	z	Total
	2.487	1.513	0.000	2.911
CHELPG
AIM
ESP

	x	y	z
x	5.702	1.885	0.000
y	1.885	6.356	0.000
z	0.000	0.000	3.973

<r²>	83.453
(<r²>)^1/2	9.135

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)