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	hartrees
Energy at 0K	-207.919994
Energy at 298.15K
HF Energy	-207.672294
Nuclear repulsion energy	104.037219

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'	3159	3159	12.97	73.11	0.64	0.78
2	A'	3064	3064	44.75	187.39	0.01	0.02
3	A'	2352	2352	975.98	1.25	0.02	0.04
4	A'	1518	1518	2.75	5.03	0.54	0.70
5	A'	1485	1485	17.79	9.12	0.52	0.68
6	A'	1461	1461	30.28	26.37	0.22	0.37
7	A'	1166	1166	18.89	1.61	0.68	0.81
8	A'	879	879	28.48	11.72	0.15	0.27
9	A'	643	643	27.52	0.43	0.75	0.86
10	A'	178	178	17.49	1.95	0.68	0.81
11	A"	3130	3130	17.56	66.85	0.75	0.86
12	A"	1522	1522	6.41	10.87	0.75	0.86
13	A"	1142	1142	0.11	1.10	0.75	0.86
14	A"	593	593	20.37	0.53	0.75	0.86
15	A"	47	47	1.85	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	1.088	0.000
N2	0.000	0.590	0.000
C3	-0.563	-0.471	0.000
O4	-1.230	-1.440	0.000
H5	1.325	2.173	0.000
H6	1.888	0.754	0.887
H7	1.888	0.754	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4414	2.4703	3.6140	1.0852	1.0884	1.0884
N2	1.4414		1.2017	2.3734	2.0645	2.0927	2.0927
C3	2.4703	1.2017		1.1757	3.2495	2.8806	2.8806
O4	3.6140	2.3734	1.1757		4.4251	3.9146	3.9146
H5	1.0852	2.0645	3.2495	4.4251		1.7654	1.7654
H6	1.0884	2.0927	2.8806	3.9146	1.7654		1.7731
H7	1.0884	2.0927	2.8806	3.9146	1.7654	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.148	N2	C1	H5	108.768
N2	C1	H6	110.848	N2	C1	H7	110.848
N2	C3	O4	173.356	H5	C1	H6	108.622
H5	C1	H7	108.622	H6	C1	H7	109.075

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.126
2	N	-0.240
3	C	0.279
4	O	-0.250
5	H	0.117
6	H	0.110
7	H	0.110

	x	y	z	Total
	2.528	1.511	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	5.209	1.943	0.002
y	1.943	6.027	0.000
z	0.002	0.000	3.508

<r²>	83.440
(<r²>)^1/2	9.135

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)