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	hartrees
Energy at 0K	-206.600762
Energy at 298.15K
HF Energy	-206.600762
Nuclear repulsion energy	102.210438

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'	3059	3031	15.99	89.75	0.61	0.76
2	A'	2965	2938	44.56	162.99	0.03	0.05
3	A'	2350	2328	558.81	4.45	0.16	0.28
4	A'	1514	1501	8.19	23.80	0.75	0.86
5	A'	1464	1451	18.62	13.71	0.69	0.81
6	A'	1412	1399	15.83	52.16	0.33	0.50
7	A'	1133	1122	9.84	3.00	0.69	0.81
8	A'	822	815	29.10	4.71	0.25	0.39
9	A'	562	557	14.80	0.61	0.51	0.67
10	A'	162	160	13.86	1.94	0.67	0.80
11	A"	3022	2995	22.10	78.78	0.75	0.86
12	A"	1525	1512	9.02	29.39	0.75	0.86
13	A"	1108	1098	0.79	3.04	0.75	0.86
14	A"	524	519	16.03	0.60	0.75	0.86
15	A"	51	50	4.10	1.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.263	1.261	0.000
N2	0.000	0.552	0.000
C3	-0.514	-0.544	0.000
O4	-1.160	-1.568	0.000
H5	1.066	2.345	0.000
H6	1.858	1.015	0.898
H7	1.858	1.015	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4485	2.5327	3.7245	1.1013	1.1054	1.1054
N2	1.4485		1.2100	2.4159	2.0861	2.1153	2.1153
C3	2.5327	1.2100		1.2106	3.2925	2.9772	2.9772
O4	3.7245	2.4159	1.2106		4.5013	4.0726	4.0726
H5	1.1013	2.0861	3.2925	4.5013		1.7896	1.7896
H6	1.1054	2.1153	2.9772	4.0726	1.7896		1.7962
H7	1.1054	2.1153	2.9772	4.0726	1.7896	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.458	N2	C1	H5	109.041
N2	C1	H6	111.134	N2	C1	H7	111.134
N2	C3	O4	172.866	H5	C1	H6	108.385
H5	C1	H7	108.385	H6	C1	H7	108.681

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.447
2	N	-0.565
3	C	0.725
4	O	-0.431
5	H	0.246
6	H	0.236
7	H	0.236

	x	y	z	Total
	2.536	1.851	0.000	3.140
CHELPG
AIM
ESP

	x	y	z
x	3.852	1.977	0.000
y	1.977	5.335	0.000
z	0.000	0.000	2.375

<r²>	86.522
(<r²>)^1/2	9.302

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)