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	hartrees
Energy at 0K	-207.800325
Energy at 298.15K
HF Energy	-206.882861
Nuclear repulsion energy	104.245485

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'	3209	3072	7.63	64.55	0.68	0.81
2	A'	3101	2968	41.43	189.12	0.01	0.02
3	A'	2395	2292	967.02	1.29	0.01	0.02
4	A'	1530	1465	4.63	5.02	0.37	0.54
5	A'	1495	1430	11.42	21.43	0.32	0.48
6	A'	1473	1410	33.27	17.52	0.23	0.37
7	A'	1174	1124	19.31	0.81	0.62	0.76
8	A'	893	855	24.40	15.48	0.15	0.27
9	A'	636	609	25.75	0.33	0.74	0.85
10	A'	174	166	19.31	1.90	0.68	0.81
11	A"	3186	3050	10.83	60.29	0.75	0.86
12	A"	1534	1468	7.27	8.20	0.75	0.86
13	A"	1152	1103	0.06	0.44	0.75	0.86
14	A"	591	566	16.76	0.41	0.75	0.86
15	A"	58	56	1.94	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	1.121	0.000
N2	0.000	0.581	0.000
C3	-0.549	-0.487	0.000
O4	-1.208	-1.460	0.000
H5	1.263	2.200	0.000
H6	1.869	0.805	0.883
H7	1.869	0.805	-0.883

	C1	N2	C3	O4	H5	H6	H7
C1		1.4314	2.4693	3.6167	1.0812	1.0841	1.0841
N2	1.4314		1.2005	2.3717	2.0534	2.0794	2.0794
C3	2.4693	1.2005		1.1756	3.2405	2.8800	2.8800
O4	3.6167	2.3717	1.1756		4.4161	3.9216	3.9216
H5	1.0812	2.0534	3.2405	4.4161		1.7592	1.7592
H6	1.0841	2.0794	2.8800	3.9216	1.7592		1.7663
H7	1.0841	2.0794	2.8800	3.9216	1.7592	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.357	N2	C1	H5	108.821
N2	C1	H6	110.754	N2	C1	H7	110.754
N2	C3	O4	173.081	H5	C1	H6	108.674
H5	C1	H7	108.674	H6	C1	H7	109.110

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/cc-pVQZ

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/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)