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	hartrees
Energy at 0K	-207.833765
Energy at 298.15K
HF Energy	-207.833765
Nuclear repulsion energy	103.474319

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'	3050	3016	11.83	78.33	0.63	0.77
2	A'	2960	2927	49.25	249.22	0.02	0.04
3	A'	2314	2288	921.13	1.95	0.05	0.10
4	A'	1466	1450	0.77	14.06	0.13	0.23
5	A'	1432	1416	12.93	16.47	0.42	0.59
6	A'	1401	1385	26.71	19.36	0.22	0.36
7	A'	1114	1102	15.98	0.62	0.75	0.86
8	A'	862	853	23.92	7.74	0.11	0.20
9	A'	612	605	22.45	0.78	0.47	0.64
10	A'	175	173	15.77	2.92	0.59	0.74
11	A"	3020	2986	17.07	81.77	0.75	0.86
12	A"	1452	1436	6.99	7.98	0.75	0.86
13	A"	1088	1076	0.00	0.23	0.75	0.86
14	A"	560	554	14.92	0.57	0.75	0.86
15	A"	51	51	1.69	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	1.133	0.000
N2	0.000	0.582	0.000
C3	-0.549	-0.493	0.000
O4	-1.215	-1.472	0.000
H5	1.263	2.227	0.000
H6	1.888	0.820	0.894
H7	1.888	0.820	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4387	2.4844	3.6414	1.0963	1.0997	1.0997
N2	1.4387		1.2078	2.3871	2.0733	2.1023	2.1023
C3	2.4844	1.2078		1.1841	3.2683	2.9090	2.9090
O4	3.6414	2.3871	1.1841		4.4524	3.9601	3.9601
H5	1.0963	2.0733	3.2683	4.4524		1.7803	1.7803
H6	1.0997	2.1023	2.9090	3.9601	1.7803		1.7887
H7	1.0997	2.1023	2.9090	3.9601	1.7803	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.522	N2	C1	H5	109.000
N2	C1	H6	111.126	N2	C1	H7	111.126
N2	C3	O4	172.802	H5	C1	H6	108.336
H5	C1	H7	108.336	H6	C1	H7	108.834

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.410
2	N	0.106
3	C	-0.171
4	O	-0.284
5	H	0.265
6	H	0.247
7	H	0.247

	x	y	z	Total
	2.410	1.584	0.000	2.883
CHELPG
AIM
ESP

	x	y	z
x	5.948	2.018	0.000
y	2.018	6.666	0.000
z	0.000	0.000	4.101

<r²>	84.438
(<r²>)^1/2	9.189

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)