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	hartrees
Energy at 0K	-207.998431
Energy at 298.15K
HF Energy	-207.998431
Nuclear repulsion energy	103.468814

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'	3145	3015	20.11	87.03	0.65	0.79
2	A'	3045	2919	50.24	163.96	0.01	0.03
3	A'	2376	2278	856.91	1.15	0.03	0.05
4	A'	1527	1464	1.85	11.28	0.70	0.82
5	A'	1493	1431	12.65	12.40	0.60	0.75
6	A'	1466	1406	40.76	35.03	0.34	0.50
7	A'	1163	1115	18.01	3.46	0.64	0.78
8	A'	879	843	31.70	7.82	0.20	0.34
9	A'	617	592	24.81	0.55	0.70	0.82
10	A'	178	171	15.84	1.94	0.64	0.78
11	A"	3113	2985	27.04	77.99	0.75	0.86
12	A"	1531	1468	4.05	21.84	0.75	0.86
13	A"	1132	1085	0.02	3.49	0.75	0.86
14	A"	561	538	22.60	0.66	0.75	0.86
15	A"	54	52	2.60	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	1.111	0.000
N2	0.000	0.590	0.000
C3	-0.552	-0.486	0.000
O4	-1.231	-1.457	0.000
H5	1.298	2.201	0.000
H6	1.892	0.786	0.891
H7	1.892	0.786	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4434	2.4806	3.6377	1.0911	1.0946	1.0946
N2	1.4434		1.2097	2.3887	2.0679	2.1009	2.1009
C3	2.4806	1.2097		1.1845	3.2617	2.8961	2.8961
O4	3.6377	2.3887	1.1845		4.4462	3.9468	3.9468
H5	1.0911	2.0679	3.2617	4.4462		1.7749	1.7749
H6	1.0946	2.1009	2.8961	3.9468	1.7749		1.7828
H7	1.0946	2.1009	2.8961	3.9468	1.7749	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.286	N2	C1	H5	108.556
N2	C1	H6	110.994	N2	C1	H7	110.994
N2	C3	O4	172.217	H5	C1	H6	108.592
H5	C1	H7	108.592	H6	C1	H7	109.047

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/6-31G**

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	-0.216
2	N	-0.471
3	C	0.644
4	O	-0.417
5	H	0.158
6	H	0.151
7	H	0.151

	x	y	z	Total
	2.524	1.444	0.000	2.908
CHELPG
AIM
ESP

	x	y	z
x	4.493	1.917	0.000
y	1.917	5.396	0.000
z	0.000	0.000	2.828

<r²>	83.832
(<r²>)^1/2	9.156

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)