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	hartrees
Energy at 0K	-207.410206
Energy at 298.15K
HF Energy	-206.793534
Nuclear repulsion energy	103.782958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3032	17.05
2	A'	3127	2931	43.92
3	A'	2422	2271	1112.50
4	A'	1565	1467	1.78
5	A'	1535	1439	7.47
6	A'	1516	1422	48.85
7	A'	1191	1117	25.46
8	A'	915	858	30.99
9	A'	646	606	34.45
10	A'	167	157	20.66
11	A"	3208	3008	22.03
12	A"	1568	1470	4.06
13	A"	1164	1092	0.63
14	A"	592	555	31.05
15	A"	52	49	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.083	0.000
N2	0.000	0.596	0.000
C3	-0.564	-0.470	0.000
O4	-1.238	-1.439	0.000
H5	1.338	2.169	0.000
H6	1.893	0.744	0.888
H7	1.893	0.744	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4446	2.4724	3.6205	1.0862	1.0893	1.0893
N2	1.4446		1.2057	2.3814	2.0652	2.0956	2.0956
C3	2.4724	1.2057		1.1800	3.2529	2.8802	2.8802
O4	3.6205	2.3814	1.1800		4.4328	3.9181	3.9181
H5	1.0862	2.0652	3.2529	4.4328		1.7682	1.7682
H6	1.0893	2.0956	2.8802	3.9181	1.7682		1.7752
H7	1.0893	2.0956	2.8802	3.9181	1.7682	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.592	N2	C1	H5	108.546
N2	C1	H6	110.811	N2	C1	H7	110.811
N2	C3	O4	173.036	H5	C1	H6	108.736
H5	C1	H7	108.736	H6	C1	H7	109.149

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)