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	hartrees
Energy at 0K	-207.764503
Energy at 298.15K
HF Energy	-207.764503
Nuclear repulsion energy	102.908116

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'	3073	3038	11.80	88.78	0.66	0.80
2	A'	2971	2937	55.41	212.92	0.03	0.05
3	A'	2328	2301	882.08	1.47	0.02	0.04
4	A'	1470	1453	0.59	11.53	0.13	0.22
5	A'	1438	1421	14.35	22.56	0.46	0.63
6	A'	1412	1396	28.19	25.55	0.42	0.59
7	A'	1118	1105	14.87	1.92	0.69	0.82
8	A'	863	853	27.01	8.08	0.13	0.23
9	A'	585	579	22.19	0.95	0.71	0.83
10	A'	170	168	16.81	3.44	0.72	0.84
11	A"	3040	3005	18.97	93.94	0.75	0.86
12	A"	1458	1442	7.31	14.60	0.75	0.86
13	A"	1090	1077	0.05	1.20	0.75	0.86
14	A"	542	536	18.65	0.57	0.75	0.86
15	A"	58	57	2.81	1.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	1.159	0.000
N2	0.000	0.582	0.000
C3	-0.541	-0.507	0.000
O4	-1.210	-1.495	0.000
H5	1.230	2.255	0.000
H6	1.887	0.857	0.898
H7	1.887	0.857	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4408	2.4974	3.6667	1.0998	1.1036	1.1036
N2	1.4408		1.2156	2.4037	2.0762	2.1077	2.1077
C3	2.4974	1.2156		1.1935	3.2803	2.9257	2.9257
O4	3.6667	2.4037	1.1935		4.4736	3.9914	3.9914
H5	1.0998	2.0762	3.2803	4.4736		1.7864	1.7864
H6	1.1036	2.1077	2.9257	3.9914	1.7864		1.7953
H7	1.1036	2.1077	2.9257	3.9914	1.7864	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.998	N2	C1	H5	108.872
N2	C1	H6	111.178	N2	C1	H7	111.178
N2	C3	O4	172.267	H5	C1	H6	108.337
H5	C1	H7	108.337	H6	C1	H7	108.855

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.434
2	N	-0.289
3	C	0.607
4	O	-0.432
5	H	0.184
6	H	0.182
7	H	0.182

	x	y	z	Total
	2.624	1.668	0.000	3.109
CHELPG
AIM
ESP

	x	y	z
x	5.202	2.161	0.000
y	2.161	6.402	0.000
z	0.000	0.000	3.410

<r²>	85.334
(<r²>)^1/2	9.238

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)