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	hartrees
Energy at 0K	-207.487861
Energy at 298.15K
HF Energy	-206.841417
Nuclear repulsion energy	103.679794

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'	3197	3038	13.39	74.97	0.67	0.80
2	A'	3084	2931	47.24	153.89	0.01	0.02
3	A'	2387	2268	831.41	0.52	0.16	0.28
4	A'	1525	1449	4.83	8.21	0.66	0.80
5	A'	1487	1412	19.18	8.50	0.70	0.82
6	A'	1470	1397	35.83	29.56	0.29	0.45
7	A'	1171	1113	19.82	2.77	0.54	0.70
8	A'	901	856	26.31	16.62	0.20	0.34
9	A'	642	610	23.86	0.49	0.57	0.73
10	A'	185	176	18.72	1.78	0.69	0.82
11	A"	3167	3009	20.12	65.34	0.75	0.86
12	A"	1530	1454	5.98	14.34	0.75	0.86
13	A"	1148	1091	0.14	2.09	0.75	0.86
14	A"	585	556	19.22	0.49	0.75	0.86
15	A"	69	65	2.16	1.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.383	1.039	0.000
N2	0.000	0.616	0.000
C3	-0.572	-0.454	0.000
O4	-1.260	-1.412	0.000
H5	1.411	2.128	0.000
H6	1.902	0.674	0.890
H7	1.902	0.674	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4462	2.4601	3.6047	1.0895	1.0930	1.0930
N2	1.4462		1.2135	2.3878	2.0681	2.1005	2.1005
C3	2.4601	1.2135		1.1795	3.2558	2.8612	2.8612
O4	3.6047	2.3878	1.1795		4.4349	3.8913	3.8913
H5	1.0895	2.0681	3.2558	4.4349		1.7739	1.7739
H6	1.0930	2.1005	2.8612	3.8913	1.7739		1.7809
H7	1.0930	2.1005	2.8612	3.8913	1.7739	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.147	N2	C1	H5	108.473
N2	C1	H6	110.865	N2	C1	H7	110.865
N2	C3	O4	172.494	H5	C1	H6	108.739
H5	C1	H7	108.739	H6	C1	H7	109.106

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)