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	hartrees
Energy at 0K	-207.673754
Energy at 298.15K
HF Energy	-207.673754
Nuclear repulsion energy	102.963569

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'	3165	3025	14.01	96.07	0.68	0.81
2	A'	3065	2930	45.26	198.34	0.02	0.03
3	A'	2466	2357	903.98	13.97	0.22	0.36
4	A'	1543	1475	5.42	16.50	0.72	0.84
5	A'	1526	1459	27.76	10.91	0.67	0.81
6	A'	1500	1434	4.20	64.95	0.39	0.56
7	A'	1186	1133	5.28	1.59	0.70	0.82
8	A'	858	821	36.97	4.93	0.28	0.44
9	A'	532	509	30.12	0.59	0.49	0.66
10	A'	107	102	14.67	2.37	0.75	0.85
11	A"	3143	3005	18.18	86.48	0.75	0.86
12	A"	1547	1479	10.93	26.15	0.75	0.86
13	A"	1171	1119	0.03	1.50	0.75	0.86
14	A"	520	497	31.04	0.74	0.75	0.86
15	A"	46	44	8.73	2.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	1.583	0.000
N2	0.000	0.462	0.000
C3	-0.353	-0.675	0.000
O4	-0.799	-1.794	0.000
H5	0.283	2.505	0.000
H6	1.508	1.582	0.889
H7	1.508	1.582	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4177	2.5670	3.7662	1.0926	1.0954	1.0954
N2	1.4177		1.1908	2.3936	2.0623	2.0785	2.0785
C3	2.5670	1.1908		1.2047	3.2431	3.0578	3.0578
O4	3.7662	2.3936	1.2047		4.4331	4.1852	4.1852
H5	1.0926	2.0623	3.2431	4.4331		1.7731	1.7731
H6	1.0954	2.0785	3.0578	4.1852	1.7731		1.7781
H7	1.0954	2.0785	3.0578	4.1852	1.7731	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	159.443	N2	C1	H5	109.803
N2	C1	H6	110.952	N2	C1	H7	110.952
N2	C3	O4	175.452	H5	C1	H6	108.267
H5	C1	H7	108.267	H6	C1	H7	108.514

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/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	-0.301
2	N	-0.375
3	C	0.460
4	O	-0.405
5	H	0.210
6	H	0.206
7	H	0.206

	x	y	z	Total
	2.149	3.266	0.000	3.910
CHELPG
AIM
ESP

	x	y	z
x	3.189	1.574	0.000
y	1.574	6.476	0.000
z	0.000	0.000	2.523

<r²>	87.462
(<r²>)^1/2	9.352

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)