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	hartrees
Energy at 0K	-207.945372
Energy at 298.15K
HF Energy	-207.945372
Nuclear repulsion energy	102.669531

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'	3035	3040	19.15	96.13	0.63	0.77
2	A'	2938	2943	56.22	192.15	0.02	0.04
3	A'	2282	2286	737.57	1.15	0.00	0.00
4	A'	1443	1446	0.10	5.38	0.40	0.57
5	A'	1409	1412	13.17	18.24	0.65	0.79
6	A'	1392	1394	45.42	33.26	0.31	0.48
7	A'	1110	1112	15.53	1.93	0.55	0.71
8	A'	854	856	27.59	7.17	0.22	0.36
9	A'	604	605	19.04	0.63	0.75	0.86
10	A'	187	188	13.50	2.38	0.58	0.73
11	A"	2998	3002	27.00	91.66	0.75	0.86
12	A"	1434	1437	4.25	20.06	0.75	0.86
13	A"	1077	1079	0.03	2.29	0.75	0.86
14	A"	538	538	14.01	0.60	0.75	0.86
15	A"	51	51	1.48	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	1.061	0.000
N2	0.000	0.616	0.000
C3	-0.569	-0.467	0.000
O4	-1.269	-1.432	0.000
H5	1.403	2.168	0.000
H6	1.927	0.707	0.902
H7	1.927	0.707	-0.902

	C1	N2	C3	O4	H5	H6	H7
C1		1.4547	2.4803	3.6414	1.1065	1.1106	1.1106
N2	1.4547		1.2232	2.4091	2.0923	2.1296	2.1296
C3	2.4803	1.2232		1.1923	3.2910	2.9016	2.9016
O4	3.6414	2.4091	1.1923		4.4833	3.9501	3.9501
H5	1.1065	2.0923	3.2910	4.4833		1.7951	1.7951
H6	1.1106	2.1296	2.9016	3.9501	1.7951		1.8041
H7	1.1106	2.1296	2.9016	3.9501	1.7951	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.530	N2	C1	H5	108.795
N2	C1	H6	111.527	N2	C1	H7	111.527
N2	C3	O4	171.699	H5	C1	H6	108.124
H5	C1	H7	108.124	H6	C1	H7	108.628

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.087
2	N	-0.195
3	C	0.138
4	O	-0.134
5	H	0.035
6	H	0.035
7	H	0.035

	x	y	z	Total
	2.267	1.218	0.000	2.573
CHELPG
AIM
ESP

	x	y	z
x	4.899	1.995	0.000
y	1.995	5.398	0.000
z	0.000	0.000	2.978

<r²>	84.545
(<r²>)^1/2	9.195

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)