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	hartrees
Energy at 0K	-38.697502
Energy at 298.15K
HF Energy	-38.096391
Nuclear repulsion energy	54.901362

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'	3210	3059	15.13	72.66	0.69	0.81
2	A'	3084	2938	53.28	155.76	0.01	0.01
3	A'	2312	2203	880.65	0.64	0.46	0.63
4	A'	1533	1460	4.39	10.61	0.75	0.86
5	A'	1493	1422	35.47	9.85	0.67	0.80
6	A'	1434	1367	22.47	28.84	0.23	0.38
7	A'	1167	1112	22.04	5.33	0.63	0.77
8	A'	878	836	29.31	21.51	0.18	0.31
9	A'	621	591	23.79	0.52	0.57	0.73
10	A'	181	173	20.17	1.83	0.70	0.82
11	A"	3181	3031	22.64	63.76	0.75	0.86
12	A"	1541	1468	6.10	15.71	0.75	0.86
13	A"	1141	1088	0.19	3.61	0.75	0.86
14	A"	558	531	16.78	0.55	0.75	0.86
15	A"	60	57	2.47	1.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.405	1.036	0.000
N2	0.000	0.630	0.000
C3	-0.574	-0.452	0.000
O4	-1.280	-1.420	0.000
H5	1.437	2.126	0.000
H6	1.911	0.661	0.894
H7	1.911	0.661	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4624	2.4763	3.6390	1.0901	1.0936	1.0936
N2	1.4624		1.2251	2.4168	2.0746	2.1099	2.1099
C3	2.4763	1.2251		1.1979	3.2700	2.8659	2.8659
O4	3.6390	2.4168	1.1979		4.4674	3.9131	3.9131
H5	1.0901	2.0746	3.2700	4.4674		1.7803	1.7803
H6	1.0936	2.1099	2.8659	3.9131	1.7803		1.7874
H7	1.0936	2.1099	2.8659	3.9131	1.7803	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.076	N2	C1	H5	107.845
N2	C1	H6	110.439	N2	C1	H7	110.439
N2	C3	O4	171.814	H5	C1	H6	109.234
H5	C1	H7	109.234	H6	C1	H7	109.612

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)