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	hartrees
Energy at 0K	-204.347209
Energy at 298.15K
HF Energy	-204.075543
Nuclear repulsion energy	100.372803

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'	3538	3085	0.29	34.05	0.71	0.83
2	A'	3346	2917	8.06	42.04	0.00	0.01
3	A'	2420	2110	145.75	1.39	0.52	0.68
4	A'	1697	1480	4.83	14.59	0.74	0.85
5	A'	1603	1398	36.62	7.77	0.73	0.84
6	A'	1425	1242	47.81	4.68	0.35	0.52
7	A'	1222	1066	21.27	3.45	0.50	0.67
8	A'	919	801	3.97	19.86	0.20	0.33
9	A'	591	515	10.91	1.42	0.75	0.86
10	A'	222	193	13.65	0.98	0.60	0.75
11	A"	3514	3064	1.79	26.60	0.75	0.86
12	A"	1701	1483	2.91	19.37	0.75	0.86
13	A"	1194	1041	1.28	2.24	0.75	0.86
14	A"	449	392	7.76	0.19	0.75	0.86
15	A"	128	112	1.86	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.925	0.000
N2	0.000	0.702	0.000
C3	-0.556	-0.448	0.000
O4	-1.397	-1.345	0.000
H5	1.666	2.017	0.000
H6	1.961	0.486	0.903
H7	1.961	0.486	-0.903

	C1	N2	C3	O4	H5	H6	H7
C1		1.5038	2.4619	3.6700	1.1071	1.1100	1.1100
N2	1.5038		1.2774	2.4780	2.1228	2.1699	2.1699
C3	2.4619	1.2774		1.2291	3.3192	2.8333	2.8333
O4	3.6700	2.4780	1.2291		4.5482	3.9302	3.9302
H5	1.1071	2.1228	3.3192	4.5482		1.8017	1.8017
H6	1.1100	2.1699	2.8333	3.9302	1.8017		1.8055
H7	1.1100	2.1699	2.8333	3.9302	1.8017	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	124.348	N2	C1	H5	107.819
N2	C1	H6	111.346	N2	C1	H7	111.346
N2	C3	O4	162.697	H5	C1	H6	108.708
H5	C1	H7	108.708	H6	C1	H7	108.840

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)