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	hartrees
Energy at 0K	-207.124090
Energy at 298.15K
HF Energy	-206.704944
Nuclear repulsion energy	100.808739

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'	3174	3057	17.99	69.53	0.67	0.80
2	A'	3042	2929	59.07	172.14	0.01	0.01
3	A'	2296	2212	839.14	2.62	0.38	0.55
4	A'	1538	1481	9.14	16.45	0.75	0.86
5	A'	1502	1446	27.02	11.85	0.71	0.83
6	A'	1397	1345	10.08	30.89	0.28	0.43
7	A'	1170	1127	19.33	5.81	0.64	0.78
8	A'	803	773	31.77	24.43	0.21	0.34
9	A'	551	531	24.71	1.44	0.12	0.21
10	A'	185	178	20.91	2.96	0.73	0.84
11	A"	3144	3028	28.21	59.15	0.75	0.86
12	A"	1544	1487	10.00	21.48	0.75	0.86
13	A"	1160	1117	0.12	3.44	0.75	0.86
14	A"	514	495	18.45	0.42	0.75	0.86
15	A"	69	66	5.12	3.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.265	1.308	0.000
N2	0.000	0.557	0.000
C3	-0.505	-0.566	0.000
O4	-1.161	-1.607	0.000
H5	1.023	2.379	0.000
H6	1.854	1.066	0.899
H7	1.854	1.066	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4711	2.5779	3.7924	1.0984	1.1022	1.1022
N2	1.4711		1.2314	2.4555	2.0905	2.1229	2.1229
C3	2.5779	1.2314		1.2302	3.3188	3.0066	3.0066
O4	3.7924	2.4555	1.2302		4.5458	4.1288	4.1288
H5	1.0984	2.0905	3.3188	4.5458		1.7957	1.7957
H6	1.1022	2.1229	3.0066	4.1288	1.7957		1.7988
H7	1.1022	2.1229	3.0066	4.1288	1.7957	1.7988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.924	N2	C1	H5	108.012
N2	C1	H6	110.343	N2	C1	H7	110.343
N2	C3	O4	171.971	H5	C1	H6	109.371
H5	C1	H7	109.371	H6	C1	H7	109.374

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)