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	hartrees
Energy at 0K	-207.967187
Energy at 298.15K
HF Energy	-207.967187
Nuclear repulsion energy	102.692125

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'	3048	3048	14.98	79.04	0.63	0.77
2	A'	2955	2955	53.35	245.78	0.02	0.04
3	A'	2258	2258	891.39	1.33	0.13	0.24
4	A'	1443	1443	1.06	4.97	0.22	0.36
5	A'	1413	1413	17.30	10.80	0.45	0.62
6	A'	1380	1380	26.56	27.56	0.19	0.32
7	A'	1112	1112	17.52	0.82	0.74	0.85
8	A'	842	842	25.87	9.21	0.12	0.21
9	A'	608	608	22.34	0.94	0.39	0.57
10	A'	187	187	15.20	2.84	0.58	0.74
11	A"	3016	3016	21.92	83.56	0.75	0.86
12	A"	1443	1443	5.95	8.27	0.75	0.86
13	A"	1086	1086	0.03	0.38	0.75	0.86
14	A"	546	546	14.48	0.57	0.75	0.86
15	A"	70	70	1.56	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	1.083	0.000
N2	0.000	0.607	0.000
C3	-0.565	-0.474	0.000
O4	-1.259	-1.445	0.000
H5	1.366	2.184	0.000
H6	1.916	0.735	0.901
H7	1.916	0.735	-0.901

	C1	N2	C3	O4	H5	H6	H7
C1		1.4580	2.4901	3.6528	1.1014	1.1051	1.1051
N2	1.4580		1.2197	2.4070	2.0866	2.1208	2.1208
C3	2.4901	1.2197		1.1931	3.2857	2.9032	2.9032
O4	3.6528	2.4070	1.1931		4.4788	3.9549	3.9549
H5	1.1014	2.0866	3.2857	4.4788		1.7927	1.7927
H6	1.1051	2.1208	2.9032	3.9549	1.7927		1.8010
H7	1.1051	2.1208	2.9032	3.9549	1.7927	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.677	N2	C1	H5	108.426
N2	C1	H6	110.925	N2	C1	H7	110.925
N2	C3	O4	172.071	H5	C1	H6	108.677
H5	C1	H7	108.677	H6	C1	H7	109.153

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/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	2.025
2	N	0.554
3	C	-0.517
4	O	-0.782
5	H	-0.477
6	H	-0.401
7	H	-0.401

	x	y	z	Total
	2.510	1.470	0.000	2.909
CHELPG
AIM
ESP

	x	y	z
x	6.173	2.035	0.000
y	2.035	6.713	0.000
z	0.000	0.000	4.214

<r²>	85.245
(<r²>)^1/2	9.233

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)