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	hartrees
Energy at 0K	-208.006963
Energy at 298.15K
HF Energy	-208.006963
Nuclear repulsion energy	104.399761

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'	3151	3006	13.21	83.14	0.63	0.77
2	A'	3055	2915	45.21	194.79	0.01	0.03
3	A'	2443	2330	1150.51	3.36	0.04	0.07
4	A'	1551	1480	2.05	18.68	0.16	0.28
5	A'	1494	1425	10.82	18.48	0.62	0.77
6	A'	1468	1400	30.63	17.92	0.41	0.58
7	A'	1160	1107	14.97	2.54	0.65	0.79
8	A'	890	849	32.51	6.68	0.17	0.29
9	A'	644	614	33.86	0.55	0.65	0.79
10	A'	158	150	17.93	2.43	0.72	0.84
11	A"	3123	2979	18.90	76.85	0.75	0.86
12	A"	1509	1440	7.94	15.39	0.75	0.86
13	A"	1136	1084	0.01	1.67	0.75	0.86
14	A"	612	584	31.22	0.80	0.75	0.86
15	A"	49	47	3.17	1.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.261	1.210	0.000
N2	0.000	0.544	0.000
C3	-0.528	-0.522	0.000
O4	-1.147	-1.516	0.000
H5	1.097	2.286	0.000
H6	1.840	0.951	0.888
H7	1.840	0.951	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4259	2.4904	3.6368	1.0882	1.0916	1.0916
N2	1.4259		1.1901	2.3574	2.0587	2.0833	2.0833
C3	2.4904	1.1901		1.1701	3.2449	2.9270	2.9270
O4	3.6368	2.3574	1.1701		4.4145	3.9740	3.9740
H5	1.0882	2.0587	3.2449	4.4145		1.7676	1.7676
H6	1.0916	2.0833	2.9270	3.9740	1.7676		1.7756
H7	1.0916	2.0833	2.9270	3.9740	1.7676	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.197	N2	C1	H5	109.208
N2	C1	H6	110.995	N2	C1	H7	110.995
N2	C3	O4	174.416	H5	C1	H6	108.368
H5	C1	H7	108.368	H6	C1	H7	108.832

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: mPW1PW91/TZVP

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	-0.271
2	N	-0.251
3	C	0.397
4	O	-0.307
5	H	0.150
6	H	0.141
7	H	0.141

	x	y	z	Total
	2.592	1.884	0.000	3.205
CHELPG
AIM
ESP

	x	y	z
x	4.588	1.931	0.000
y	1.931	6.032	0.000
z	0.000	0.000	3.154

<r²>	83.759
(<r²>)^1/2	9.152

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)