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	hartrees
Energy at 0K	-207.717773
Energy at 298.15K
HF Energy	-206.868157
Nuclear repulsion energy	104.496002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3177	11.52
2	A'	3084	3084	41.81
3	A'	2399	2399	1277.50
4	A'	1546	1546	1.51
5	A'	1517	1517	12.08
6	A'	1490	1490	36.01
7	A'	1178	1178	23.56
8	A'	905	905	28.15
9	A'	670	670	34.02
10	A'	160	160	21.29
11	A"	3154	3154	15.11
12	A"	1540	1540	7.07
13	A"	1156	1156	0.37
14	A"	629	629	24.61
15	A"	38	38	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	1.095	0.000
N2	0.000	0.581	0.000
C3	-0.562	-0.473	0.000
O4	-1.218	-1.439	0.000
H5	1.302	2.179	0.000
H6	1.881	0.767	0.886
H7	1.881	0.767	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4372	2.4670	3.6017	1.0851	1.0879	1.0879
N2	1.4372		1.1946	2.3582	2.0618	2.0876	2.0876
C3	2.4670	1.1946		1.1669	3.2423	2.8798	2.8798
O4	3.6017	2.3582	1.1669		4.4091	3.9053	3.9053
H5	1.0851	2.0618	3.2423	4.4091		1.7651	1.7651
H6	1.0879	2.0876	2.8798	3.9053	1.7651		1.7726
H7	1.0879	2.0876	2.8798	3.9053	1.7651	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.049	N2	C1	H5	108.854
N2	C1	H6	110.771	N2	C1	H7	110.771
N2	C3	O4	173.926	H5	C1	H6	108.639
H5	C1	H7	108.639	H6	C1	H7	109.113

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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: CCSD=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)