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	hartrees
Energy at 0K	-205.234531
Energy at 298.15K
HF Energy	-205.234531
Nuclear repulsion energy	101.687735

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'	3535	3535	0.32	34.30	0.71	0.83
2	A'	3354	3354	3.56	44.94	0.00	0.01
3	A'	2417	2417	333.51	1.03	0.55	0.71
4	A'	1664	1664	6.83	14.68	0.74	0.85
5	A'	1582	1582	24.12	8.59	0.73	0.84
6	A'	1472	1472	36.17	3.44	0.26	0.41
7	A'	1201	1201	15.00	3.30	0.57	0.72
8	A'	942	942	8.50	13.88	0.19	0.32
9	A'	600	600	18.00	0.57	0.75	0.86
10	A'	204	204	12.24	0.80	0.65	0.79
11	A"	3512	3512	0.10	26.97	0.75	0.86
12	A"	1673	1673	6.10	19.26	0.75	0.86
13	A"	1171	1171	0.68	2.39	0.75	0.86
14	A"	481	481	20.39	0.30	0.75	0.86
15	A"	108	108	1.89	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.476	0.894	0.000
N2	0.000	0.699	0.000
C3	-0.578	-0.413	0.000
O4	-1.367	-1.333	0.000
H5	1.672	1.977	0.000
H6	1.938	0.452	0.898
H7	1.938	0.452	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4888	2.4351	3.6112	1.0999	1.1025	1.1025
N2	1.4888		1.2536	2.4487	2.1040	2.1505	2.1505
C3	2.4351	1.2536		1.2113	3.2823	2.8086	2.8086
O4	3.6112	2.4487	1.2113		4.4927	3.8620	3.8620
H5	1.0999	2.1040	3.2823	4.4927		1.7895	1.7895
H6	1.1025	2.1505	2.8086	3.8620	1.7895		1.7953
H7	1.1025	2.1505	2.8086	3.8620	1.7895	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	125.010	N2	C1	H5	107.786
N2	C1	H6	111.298	N2	C1	H7	111.298
N2	C3	O4	166.857	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	109.008

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/STO-3G

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	-0.120
2	N	-0.278
3	C	0.275
4	O	-0.164
5	H	0.100
6	H	0.093
7	H	0.093

	x	y	z	Total
	2.001	0.150	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	2.925	1.674	0.000
y	1.674	3.162	0.000
z	0.000	0.000	1.174

<r²>	83.059
(<r²>)^1/2	9.114

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/STO-3G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)