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	hartrees
Energy at 0K	-207.677925
Energy at 298.15K	-207.672205
HF Energy	-206.791866
Nuclear repulsion energy	105.137518

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'	3314	3314	24.78	81.93	0.66	0.80
2	A'	3211	3211	45.38	131.26	0.01	0.02
3	A'	2512	2512	1629.44	1.74	0.03	0.06
4	A'	1649	1649	1.38	5.51	0.35	0.52
5	A'	1619	1619	9.55	18.64	0.61	0.76
6	A'	1591	1591	60.03	14.52	0.41	0.59
7	A'	1258	1258	28.35	3.34	0.63	0.77
8	A'	943	943	53.24	10.14	0.21	0.34
9	A'	724	724	56.94	0.29	0.73	0.84
10	A'	152	152	22.82	1.00	0.73	0.84
11	A"	3283	3283	32.16	69.28	0.75	0.86
12	A"	1645	1645	4.32	18.94	0.75	0.86
13	A"	1234	1234	1.08	2.83	0.75	0.86
14	A"	686	686	56.68	0.82	0.75	0.86
15	A"	29	29	3.06	0.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	1.067	0.000
N2	0.000	0.576	0.000
C3	-0.575	-0.460	0.000
O4	-1.224	-1.411	0.000
H5	1.331	2.149	0.000
H6	1.887	0.730	0.885
H7	1.887	0.730	-0.885

	C1	N2	C3	O4	H5	H6	H7
C1		1.4417	2.4613	3.5768	1.0823	1.0857	1.0857
N2	1.4417		1.1852	2.3339	2.0604	2.0899	2.0899
C3	2.4613	1.1852		1.1513	3.2310	2.8740	2.8740
O4	3.5768	2.3339	1.1513		4.3819	3.8788	3.8788
H5	1.0823	2.0604	3.2310	4.3819		1.7620	1.7620
H6	1.0857	2.0899	2.8740	3.8788	1.7620		1.7697
H7	1.0857	2.0899	2.8740	3.8788	1.7620	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.894	N2	C1	H5	108.598
N2	C1	H6	110.779	N2	C1	H7	110.779
N2	C3	O4	174.678	H5	C1	H6	108.730
H5	C1	H7	108.730	H6	C1	H7	109.172

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CBS-Q

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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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)