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	hartrees
Energy at 0K	-207.773724
Energy at 298.15K
HF Energy	-207.773724
Nuclear repulsion energy	103.969063

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'	3162	3018	14.84	84.18	0.67	0.80
2	A'	3059	2920	46.15	161.80	0.01	0.03
3	A'	2444	2332	969.37	2.19	0.08	0.14
4	A'	1549	1478	3.03	13.66	0.17	0.29
5	A'	1499	1431	8.66	24.94	0.64	0.78
6	A'	1470	1402	34.89	23.96	0.47	0.64
7	A'	1161	1108	15.23	2.57	0.63	0.77
8	A'	905	864	30.18	6.84	0.21	0.35
9	A'	627	598	29.22	0.50	0.69	0.82
10	A'	165	158	16.90	1.93	0.65	0.79
11	A"	3134	2990	19.70	75.31	0.75	0.86
12	A"	1515	1446	5.98	21.56	0.75	0.86
13	A"	1133	1081	0.02	2.68	0.75	0.86
14	A"	582	556	27.11	0.71	0.75	0.86
15	A"	47	45	2.87	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	1.161	0.000
N2	0.000	0.568	0.000
C3	-0.538	-0.506	0.000
O4	-1.188	-1.488	0.000
H5	1.198	2.248	0.000
H6	1.868	0.871	0.890
H7	1.868	0.871	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4286	2.4812	3.6340	1.0916	1.0949	1.0949
N2	1.4286		1.2010	2.3744	2.0632	2.0915	2.0915
C3	2.4812	1.2010		1.1777	3.2551	2.9118	2.9118
O4	3.6340	2.3744	1.1777		4.4326	3.9621	3.9621
H5	1.0916	2.0632	3.2551	4.4326		1.7711	1.7711
H6	1.0949	2.0915	2.9118	3.9621	1.7711		1.7790
H7	1.0949	2.0915	2.9118	3.9621	1.7711	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.153	N2	C1	H5	109.169
N2	C1	H6	111.260	N2	C1	H7	111.260
N2	C3	O4	173.129	H5	C1	H6	108.192
H5	C1	H7	108.192	H6	C1	H7	108.669

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-31G**

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	-0.245
2	N	-0.460
3	C	0.639
4	O	-0.418
5	H	0.165
6	H	0.159
7	H	0.159

	x	y	z	Total
	2.486	1.605	0.000	2.959
CHELPG
AIM
ESP

	x	y	z
x	4.324	1.874	0.000
y	1.874	5.431	0.000
z	0.000	0.000	2.804

<r²>	83.605
(<r²>)^1/2	9.144

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)