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	hartrees
Energy at 0K	-207.933750
Energy at 298.15K
HF Energy	-207.933750
Nuclear repulsion energy	104.273603

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'	3151	3151	14.50	76.10	0.68	0.81
2	A'	3049	3049	43.07	143.48	0.01	0.02
3	A'	2430	2430	1030.92	1.34	0.05	0.09
4	A'	1546	1546	4.08	11.73	0.15	0.27
5	A'	1496	1496	8.61	19.32	0.65	0.78
6	A'	1471	1471	34.59	15.46	0.43	0.60
7	A'	1165	1165	16.44	1.86	0.67	0.80
8	A'	907	907	28.39	8.02	0.18	0.31
9	A'	662	662	30.43	0.41	0.72	0.84
10	A'	167	167	16.78	1.56	0.60	0.75
11	A"	3125	3125	18.52	67.05	0.75	0.86
12	A"	1512	1512	5.90	16.97	0.75	0.86
13	A"	1142	1142	0.02	1.82	0.75	0.86
14	A"	619	619	26.68	0.70	0.75	0.86
15	A"	42	42	2.06	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	1.113	0.000
N2	0.000	0.578	0.000
C3	-0.557	-0.482	0.000
O4	-1.210	-1.453	0.000
H5	1.275	2.202	0.000
H6	1.882	0.795	0.890
H7	1.882	0.795	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4338	2.4710	3.6106	1.0912	1.0941	1.0941
N2	1.4338		1.1977	2.3642	2.0647	2.0934	2.0934
C3	2.4710	1.1977		1.1700	3.2499	2.8937	2.8937
O4	3.6106	2.3642	1.1700		4.4199	3.9254	3.9254
H5	1.0912	2.0647	3.2499	4.4199		1.7724	1.7724
H6	1.0941	2.0934	2.8937	3.9254	1.7724		1.7795
H7	1.0941	2.0934	2.8937	3.9254	1.7724	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.600	N2	C1	H5	108.961
N2	C1	H6	111.095	N2	C1	H7	111.095
N2	C3	O4	173.786	H5	C1	H6	108.398
H5	C1	H7	108.398	H6	C1	H7	108.815

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	-0.351
2	N	-0.406
3	C	0.585
4	O	-0.329
5	H	0.170
6	H	0.165
7	H	0.165

	x	y	z	Total
	2.390	1.461	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	4.668	1.761	0.000
y	1.761	5.442	0.000
z	0.000	0.000	3.149

<r²>	82.863
(<r²>)^1/2	9.103

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)