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	hartrees
Energy at 0K	-208.018125
Energy at 298.15K
HF Energy	-208.018125
Nuclear repulsion energy	103.601958

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'	3135	3042	13.32	73.00	0.62	0.77
2	A'	3035	2945	47.68	217.21	0.02	0.03
3	A'	2347	2277	1086.62	2.30	0.07	0.13
4	A'	1495	1451	0.87	9.96	0.11	0.20
5	A'	1458	1415	13.84	13.02	0.48	0.64
6	A'	1430	1388	31.33	14.75	0.21	0.35
7	A'	1142	1108	18.94	0.67	0.73	0.85
8	A'	879	853	28.80	9.43	0.11	0.21
9	A'	641	622	28.24	0.67	0.47	0.64
10	A'	180	175	17.05	2.38	0.63	0.78
11	A"	3102	3010	18.76	72.96	0.75	0.86
12	A"	1479	1435	7.00	7.36	0.75	0.86
13	A"	1118	1085	0.06	0.29	0.75	0.86
14	A"	586	569	20.19	0.60	0.75	0.86
15	A"	58	57	1.70	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.087	0.000
N2	0.000	0.594	0.000
C3	-0.565	-0.472	0.000
O4	-1.238	-1.441	0.000
H5	1.336	2.182	0.000
H6	1.899	0.747	0.895
H7	1.899	0.747	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4464	2.4771	3.6247	1.0951	1.0989	1.0989
N2	1.4464		1.2067	2.3823	2.0744	2.1052	2.1052
C3	2.4771	1.2067		1.1797	3.2641	2.8916	2.8916
O4	3.6247	2.3823	1.1797		4.4437	3.9282	3.9282
H5	1.0951	2.0744	3.2641	4.4437		1.7822	1.7822
H6	1.0989	2.1052	2.8916	3.9282	1.7822		1.7908
H7	1.0989	2.1052	2.8916	3.9282	1.7822	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.843	N2	C1	H5	108.632
N2	C1	H6	110.864	N2	C1	H7	110.864
N2	C3	O4	173.201	H5	C1	H6	108.643
H5	C1	H7	108.643	H6	C1	H7	109.137

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/aug-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	1.117
2	N	-0.031
3	C	-0.009
4	O	-0.301
5	H	-0.344
6	H	-0.216
7	H	-0.216

	x	y	z	Total
	2.555	1.535	0.000	2.980
CHELPG
AIM
ESP

	x	y	z
x	5.748	1.944	0.000
y	1.944	6.367	0.000
z	0.000	0.000	3.934

<r²>	84.073
(<r²>)^1/2	9.169

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)