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	hartrees
Energy at 0K	-204.348360
Energy at 298.15K
HF Energy	-204.075588
Nuclear repulsion energy	100.382306

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'	3539	3146	0.29	34.04	0.71	0.83
2	A'	3346	2974	8.09	42.06	0.00	0.01
3	A'	2421	2152	145.85	1.39	0.52	0.68
4	A'	1697	1509	4.84	14.59	0.74	0.85
5	A'	1603	1425	36.61	7.78	0.73	0.84
6	A'	1425	1267	47.68	4.69	0.35	0.52
7	A'	1222	1087	21.28	3.44	0.50	0.67
8	A'	919	817	3.97	19.84	0.20	0.33
9	A'	591	525	10.93	1.42	0.75	0.86
10	A'	222	197	13.66	0.98	0.60	0.75
11	A"	3514	3124	1.78	26.60	0.75	0.86
12	A"	1702	1512	2.91	19.36	0.75	0.86
13	A"	1194	1062	1.28	2.23	0.75	0.86
14	A"	449	399	7.76	0.19	0.75	0.86
15	A"	128	114	1.86	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.925	0.000
N2	0.000	0.701	0.000
C3	-0.556	-0.448	0.000
O4	-1.396	-1.346	0.000
H5	1.665	2.018	0.000
H6	1.961	0.488	0.903
H7	1.961	0.488	-0.903

	C1	N2	C3	O4	H5	H6	H7
C1		1.5034	2.4619	3.6700	1.1071	1.1099	1.1099
N2	1.5034		1.2772	2.4778	2.1225	2.1696	2.1696
C3	2.4619	1.2772		1.2291	3.3190	2.8335	2.8335
O4	3.6700	2.4778	1.2291		4.5480	3.9305	3.9305
H5	1.1071	2.1225	3.3190	4.5480		1.8015	1.8015
H6	1.1099	2.1696	2.8335	3.9305	1.8015		1.8053
H7	1.1099	2.1696	2.8335	3.9305	1.8015	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	124.389	N2	C1	H5	107.827
N2	C1	H6	111.350	N2	C1	H7	111.350
N2	C3	O4	162.699	H5	C1	H6	108.703
H5	C1	H7	108.703	H6	C1	H7	108.835

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)