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	hartrees
Energy at 0K	-38.975021
Energy at 298.15K
HF Energy	-38.975021
Nuclear repulsion energy	54.791466

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'	3144	3036	29.54	78.10	0.65	0.79
2	A'	3047	2942	62.91	169.30	0.01	0.02
3	A'	2347	2267	1022.19	0.52	0.23	0.37
4	A'	1495	1444	0.33	7.50	0.38	0.55
5	A'	1468	1417	15.17	17.76	0.60	0.75
6	A'	1449	1399	38.13	19.67	0.48	0.65
7	A'	1137	1098	16.62	4.51	0.71	0.83
8	A'	869	840	36.19	12.27	0.15	0.26
9	A'	617	595	26.58	0.61	0.75	0.85
10	A'	168	163	17.97	1.75	0.68	0.81
11	A"	3113	3007	39.34	69.35	0.75	0.86
12	A"	1500	1448	6.55	19.51	0.75	0.86
13	A"	1112	1074	0.01	3.75	0.75	0.86
14	A"	560	541	21.13	0.95	0.75	0.86
15	A"	9	9	2.39	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	1.080	0.000
N2	0.000	0.609	0.000
C3	-0.571	-0.470	0.000
O4	-1.262	-1.445	0.000
H5	1.380	2.180	0.000
H6	1.920	0.728	0.900
H7	1.920	0.728	-0.900

	C1	N2	C3	O4	H5	H6	H7
C1		1.4625	2.4957	3.6581	1.1004	1.1041	1.1041
N2	1.4625		1.2213	2.4111	2.0906	2.1236	2.1236
C3	2.4957	1.2213		1.1950	3.2908	2.9073	2.9073
O4	3.6581	2.4111	1.1950		4.4856	3.9573	3.9573
H5	1.1004	2.0906	3.2908	4.4856		1.7912	1.7912
H6	1.1041	2.1236	2.9073	3.9573	1.7912		1.7995
H7	1.1041	2.1236	2.9073	3.9573	1.7912	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.657	N2	C1	H5	108.489
N2	C1	H6	110.890	N2	C1	H7	110.890
N2	C3	O4	172.567	H5	C1	H6	108.683
H5	C1	H7	108.683	H6	C1	H7	109.149

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/CEP-31G*

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	-0.448
2	N	0.296
3	C	-0.378
4	O	-0.059
5	H	0.212
6	H	0.188
7	H	0.188

	x	y	z	Total
	2.755	1.479	0.000	3.128
CHELPG
AIM
ESP

	x	y	z
x	4.562	1.949	0.000
y	1.949	5.415	0.000
z	0.000	0.000	2.874

<r²>	69.565
(<r²>)^1/2	8.341

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)