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	hartrees
Energy at 0K	-207.805925
Energy at 298.15K
HF Energy	-207.597353
Nuclear repulsion energy	103.469817

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'	3169	3037	15.26	87.58	0.66	0.80
2	A'	3061	2933	50.46	167.60	0.01	0.02
3	A'	2359	2260	833.08	0.70	0.02	0.04
4	A'	1499	1436	2.02	6.67	0.48	0.64
5	A'	1466	1405	10.86	18.52	0.52	0.68
6	A'	1451	1391	48.45	21.29	0.33	0.50
7	A'	1155	1106	17.54	1.88	0.51	0.68
8	A'	898	861	29.19	11.31	0.21	0.34
9	A'	637	610	23.71	0.47	0.73	0.84
10	A'	187	179	16.00	1.81	0.63	0.77
11	A"	3138	3007	21.53	77.89	0.75	0.86
12	A"	1498	1435	5.44	17.45	0.75	0.86
13	A"	1125	1078	0.01	1.83	0.75	0.86
14	A"	575	551	18.99	0.58	0.75	0.86
15	A"	53	50	1.74	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.382	1.040	0.000
N2	0.000	0.617	0.000
C3	-0.572	-0.455	0.000
O4	-1.262	-1.415	0.000
H5	1.415	2.137	0.000
H6	1.911	0.678	0.895
H7	1.911	0.678	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4455	2.4610	3.6083	1.0970	1.1007	1.1007
N2	1.4455		1.2154	2.3922	2.0765	2.1107	2.1107
C3	2.4610	1.2154		1.1820	3.2662	2.8724	2.8724
O4	3.6083	2.3922	1.1820		4.4478	3.9048	3.9048
H5	1.0970	2.0765	3.2662	4.4478		1.7816	1.7816
H6	1.1007	2.1107	2.8724	3.9048	1.7816		1.7902
H7	1.1007	2.1107	2.8724	3.9048	1.7816	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.125	N2	C1	H5	108.742
N2	C1	H6	111.267	N2	C1	H7	111.267
N2	C3	O4	172.431	H5	C1	H6	108.325
H5	C1	H7	108.325	H6	C1	H7	108.826

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	0.068
2	N	-0.275
3	C	0.215
4	O	-0.164
5	H	0.054
6	H	0.051
7	H	0.051

	x	y	z	Total
	2.384	1.215	0.000	2.675
CHELPG
AIM
ESP

	x	y	z
x	4.666	1.921	0.002
y	1.921	5.283	-0.000
z	0.002	-0.000	2.886

<r²>	83.400
(<r²>)^1/2	9.132

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)