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	hartrees
Energy at 0K	-207.466899
Energy at 298.15K
HF Energy	-206.815422
Nuclear repulsion energy	102.963507

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'	3202	3104	9.70	62.49	0.67	0.80
2	A'	3085	2990	48.18	200.25	0.01	0.02
3	A'	2331	2259	951.31	1.56	0.32	0.49
4	A'	1499	1453	5.05	3.73	0.44	0.62
5	A'	1458	1413	15.98	10.66	0.36	0.53
6	A'	1437	1393	33.35	25.54	0.20	0.33
7	A'	1153	1118	22.59	0.73	0.68	0.81
8	A'	886	858	24.11	20.04	0.13	0.22
9	A'	632	613	23.97	0.56	0.57	0.73
10	A'	185	180	19.46	2.40	0.66	0.80
11	A"	3175	3077	14.21	60.17	0.75	0.86
12	A"	1504	1458	6.46	6.69	0.75	0.86
13	A"	1132	1097	0.19	0.30	0.75	0.86
14	A"	574	556	14.47	0.39	0.75	0.86
15	A"	70	68	1.70	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	1.059	0.000
N2	0.000	0.619	0.000
C3	-0.569	-0.463	0.000
O4	-1.262	-1.431	0.000
H5	1.396	2.154	0.000
H6	1.906	0.697	0.897
H7	1.906	0.697	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4522	2.4760	3.6335	1.0956	1.0990	1.0990
N2	1.4522		1.2224	2.4074	2.0753	2.1080	2.1080
C3	2.4760	1.2224		1.1906	3.2730	2.8771	2.8771
O4	3.6335	2.4074	1.1906		4.4634	3.9209	3.9209
H5	1.0956	2.0753	3.2730	4.4634		1.7854	1.7854
H6	1.0990	2.1080	2.8771	3.9209	1.7854		1.7938
H7	1.0990	2.1080	2.8771	3.9209	1.7854	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.389	N2	C1	H5	108.277
N2	C1	H6	110.678	N2	C1	H7	110.678
N2	C3	O4	172.142	H5	C1	H6	108.887
H5	C1	H7	108.887	H6	C1	H7	109.388

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)