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	hartrees
Energy at 0K	-206.051307
Energy at 298.15K
HF Energy	-205.619412
Nuclear repulsion energy	102.026053

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'	3187	3022	13.54	76.06	0.64	0.78
2	A'	3088	2928	34.26	120.37	0.01	0.02
3	A'	2357	2234	554.93	1.28	0.24	0.39
4	A'	1600	1517	7.43	22.91	0.75	0.86
5	A'	1531	1452	32.51	19.68	0.57	0.73
6	A'	1419	1345	23.67	29.29	0.28	0.44
7	A'	1189	1127	15.10	4.28	0.64	0.78
8	A'	819	777	29.28	15.73	0.24	0.38
9	A'	578	548	17.70	0.91	0.24	0.38
10	A'	188	178	17.37	1.55	0.75	0.86
11	A"	3153	2989	18.93	60.30	0.75	0.86
12	A"	1608	1525	6.67	27.78	0.75	0.86
13	A"	1178	1117	0.00	3.58	0.75	0.86
14	A"	515	488	16.57	0.39	0.75	0.86
15	A"	81	77	3.92	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	1.192	0.000
N2	0.000	0.573	0.000
C3	-0.536	-0.518	0.000
O4	-1.221	-1.516	0.000
H5	1.206	2.275	0.000
H6	1.894	0.897	0.892
H7	1.894	0.897	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4688	2.5322	3.7217	1.0905	1.0944	1.0944
N2	1.4688		1.2154	2.4197	2.0855	2.1181	2.1181
C3	2.5322	1.2154		1.2107	3.2911	2.9495	2.9495
O4	3.7217	2.4197	1.2107		4.5010	4.0397	4.0397
H5	1.0905	2.0855	3.2911	4.5010		1.7798	1.7798
H6	1.0944	2.1181	2.9495	4.0397	1.7798		1.7840
H7	1.0944	2.1181	2.9495	4.0397	1.7798	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.075	N2	C1	H5	108.239
N2	C1	H6	110.599	N2	C1	H7	110.599
N2	C3	O4	171.695	H5	C1	H6	109.093
H5	C1	H7	109.093	H6	C1	H7	109.183

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)