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	hartrees
Energy at 0K	-206.053397
Energy at 298.15K
HF Energy	-205.621366
Nuclear repulsion energy	102.212595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3022	16.41
2	A'	3029	2936	33.99
3	A'	2339	2267	707.67
4	A'	1574	1526	6.15
5	A'	1513	1466	35.65
6	A'	1429	1385	10.23
7	A'	1176	1139	16.12
8	A'	818	793	35.45
9	A'	570	553	27.57
10	A'	159	154	18.33
11	A"	3085	2990	21.34
12	A"	1584	1536	6.50
13	A"	1163	1127	0.11
14	A"	517	502	26.76
15	A"	63	61	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.282	1.257	0.000
N2	0.000	0.545	0.000
C3	-0.519	-0.541	0.000
O4	-1.173	-1.556	0.000
H5	1.080	2.334	0.000
H6	1.864	1.001	0.896
H7	1.864	1.001	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4662	2.5445	3.7339	1.0951	1.0989	1.0989
N2	1.4662		1.2033	2.4067	2.0895	2.1179	2.1179
C3	2.5445	1.2033		1.2082	3.2892	2.9764	2.9764
O4	3.7339	2.4067	1.2082		4.4956	4.0704	4.0704
H5	1.0951	2.0895	3.2892	4.4956		1.7868	1.7868
H6	1.0989	2.1179	2.9764	4.0704	1.7868		1.7915
H7	1.0989	2.1179	2.9764	4.0704	1.7868	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.616	N2	C1	H5	108.469
N2	C1	H6	110.499	N2	C1	H7	110.499
N2	C3	O4	172.774	H5	C1	H6	109.066
H5	C1	H7	109.066	H6	C1	H7	109.209

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)