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	hartrees
Energy at 0K	-206.944292
Energy at 298.15K
HF Energy	-206.944292
Nuclear repulsion energy	104.181742

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'	3045	3013	8.26	99.08	0.66	0.79
2	A'	2953	2923	42.17	221.71	0.02	0.04
3	A'	2443	2418	878.73	5.28	0.10	0.18
4	A'	1534	1518	2.71	31.58	0.22	0.36
5	A'	1419	1405	11.93	20.42	0.67	0.80
6	A'	1394	1379	18.76	26.79	0.46	0.63
7	A'	1103	1092	9.17	1.27	0.58	0.73
8	A'	897	888	23.59	4.72	0.25	0.40
9	A'	606	600	23.71	0.54	0.71	0.83
10	A'	157	155	15.79	2.44	0.63	0.77
11	A"	3018	2987	12.50	95.41	0.75	0.86
12	A"	1432	1417	10.19	17.24	0.75	0.86
13	A"	1080	1069	0.84	1.31	0.75	0.86
14	A"	575	569	21.16	0.68	0.75	0.86
15	A"	47	46	3.01	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.204	1.267	0.000
N2	0.000	0.534	0.000
C3	-0.502	-0.551	0.000
O4	-1.103	-1.560	0.000
H5	0.986	2.345	0.000
H6	1.812	1.047	0.894
H7	1.812	1.047	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4098	2.4931	3.6492	1.0999	1.1031	1.1031
N2	1.4098		1.1952	2.3669	2.0622	2.0846	2.0846
C3	2.4931	1.1952		1.1748	3.2558	2.9506	2.9506
O4	3.6492	2.3669	1.1748		4.4289	4.0116	4.0116
H5	1.0999	2.0622	3.2558	4.4289		1.7794	1.7794
H6	1.1031	2.0846	2.9506	4.0116	1.7794		1.7877
H7	1.1031	2.0846	2.9506	4.0116	1.7794	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	146.169	N2	C1	H5	109.894
N2	C1	H6	111.524	N2	C1	H7	111.524
N2	C3	O4	174.067	H5	C1	H6	107.748
H5	C1	H7	107.748	H6	C1	H7	108.252

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: SVWN/6-311G**

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	-0.311
2	N	-0.364
3	C	0.416
4	O	-0.254
5	H	0.173
6	H	0.170
7	H	0.170

	x	y	z	Total
	2.344	1.931	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	4.476	1.948	0.000
y	1.948	5.967	0.000
z	0.000	0.000	3.046

<r²>	84.133
(<r²>)^1/2	9.172

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: SVWN/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)