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	hartrees
Energy at 0K	-207.832524
Energy at 298.15K
HF Energy	-207.613431
Nuclear repulsion energy	103.397442

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'	3166	3166	12.39	68.05	0.66	0.79
2	A'	3063	3063	49.15	213.71	0.01	0.02
3	A'	2325	2325	985.66	1.04	0.18	0.30
4	A'	1495	1495	3.24	4.35	0.30	0.46
5	A'	1462	1462	15.41	11.94	0.35	0.52
6	A'	1436	1436	31.58	20.90	0.19	0.32
7	A'	1152	1152	19.96	0.72	0.74	0.85
8	A'	881	881	27.05	14.06	0.12	0.21
9	A'	637	637	25.92	0.68	0.43	0.60
10	A'	186	186	17.52	2.18	0.62	0.77
11	A"	3138	3138	17.64	66.70	0.75	0.86
12	A"	1499	1499	6.64	7.00	0.75	0.86
13	A"	1129	1129	0.13	0.32	0.75	0.86
14	A"	580	580	17.46	0.54	0.75	0.86
15	A"	69	69	1.67	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	1.063	0.000
N2	0.000	0.608	0.000
C3	-0.569	-0.463	0.000
O4	-1.254	-1.429	0.000
H5	1.379	2.156	0.000
H6	1.903	0.708	0.894
H7	1.903	0.708	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4495	2.4725	3.6229	1.0934	1.0966	1.0966
N2	1.4495		1.2132	2.3921	2.0730	2.1050	2.1050
C3	2.4725	1.2132		1.1839	3.2643	2.8781	2.8781
O4	3.6229	2.3921	1.1839		4.4479	3.9156	3.9156
H5	1.0934	2.0730	3.2643	4.4479		1.7805	1.7805
H6	1.0966	2.1050	2.8781	3.9156	1.7805		1.7886
H7	1.0966	2.1050	2.8781	3.9156	1.7805	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.247	N2	C1	H5	108.407
N2	C1	H6	110.771	N2	C1	H7	110.771
N2	C3	O4	172.661	H5	C1	H6	108.783
H5	C1	H7	108.783	H6	C1	H7	109.274

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/daug-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	1.672
2	N	0.406
3	C	-0.413
4	O	-0.828
5	H	-0.305
6	H	-0.266
7	H	-0.266

	x	y	z	Total
	2.561	1.446	0.000	2.941
CHELPG
AIM
ESP

	x	y	z
x	5.847	1.958	0.001
y	1.958	6.486	0.001
z	0.001	0.001	4.020

<r²>	84.127
(<r²>)^1/2	9.172

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)