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	hartrees
Energy at 0K	-206.816140
Energy at 298.15K
HF Energy	-206.816140
Nuclear repulsion energy	105.353609

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'	3282	2972	23.06	74.38	0.67	0.80
2	A'	3187	2886	44.01	129.88	0.01	0.02
3	A'	2516	2278	1592.02	1.81	0.05	0.10
4	A'	1647	1491	2.67	5.89	0.13	0.23
5	A'	1608	1456	8.71	16.52	0.65	0.78
6	A'	1581	1431	58.38	11.02	0.37	0.54
7	A'	1253	1135	28.07	2.08	0.67	0.80
8	A'	934	846	46.22	9.60	0.18	0.31
9	A'	746	675	55.29	0.32	0.65	0.79
10	A'	145	131	22.95	0.84	0.67	0.80
11	A"	3256	2949	28.30	63.86	0.75	0.86
12	A"	1627	1473	4.61	14.94	0.75	0.86
13	A"	1232	1116	0.90	1.84	0.75	0.86
14	A"	714	646	48.96	0.88	0.75	0.86
15	A"	32i	29i	2.46	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	1.092	0.000
N2	0.000	0.564	0.000
C3	-0.568	-0.469	0.000
O4	-1.207	-1.425	0.000
H5	1.285	2.171	0.000
H6	1.878	0.770	0.883
H7	1.878	0.770	-0.883

	C1	N2	C3	O4	H5	H6	H7
C1		1.4378	2.4636	3.5789	1.0807	1.0838	1.0838
N2	1.4378		1.1794	2.3267	2.0578	2.0850	2.0850
C3	2.4636	1.1794		1.1494	3.2262	2.8807	2.8807
O4	3.5789	2.3267	1.1494		4.3754	3.8874	3.8874
H5	1.0807	2.0578	3.2262	4.3754		1.7588	1.7588
H6	1.0838	2.0850	2.8807	3.8874	1.7588		1.7658
H7	1.0838	2.0850	2.8807	3.8874	1.7588	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.341	N2	C1	H5	108.754
N2	C1	H6	110.771	N2	C1	H7	110.771
N2	C3	O4	175.072	H5	C1	H6	108.692
H5	C1	H7	108.692	H6	C1	H7	109.108

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/6-31G(2df,p)

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	-0.273
2	N	-0.441
3	C	0.625
4	O	-0.406
5	H	0.170
6	H	0.163
7	H	0.163

	x	y	z	Total
	2.589	1.546	0.000	3.016
CHELPG
AIM
ESP

	x	y	z
x	4.370	1.563	0.000
y	1.563	5.058	0.000
z	0.000	0.000	3.039

<r²>	81.899
(<r²>)^1/2	9.050

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)