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	hartrees
Energy at 0K	-207.895931
Energy at 298.15K
HF Energy	-207.895931
Nuclear repulsion energy	103.185644

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'	3085	3085	18.06	75.62	0.63	0.77
2	A'	2978	2978	58.95	232.69	0.02	0.03
3	A'	2298	2298	903.18	2.04	0.16	0.27
4	A'	1457	1457	0.71	5.46	0.14	0.25
5	A'	1426	1426	14.49	12.19	0.45	0.62
6	A'	1397	1397	31.72	22.62	0.20	0.33
7	A'	1121	1121	17.25	0.74	0.74	0.85
8	A'	861	861	27.24	9.37	0.11	0.20
9	A'	622	622	22.11	0.85	0.45	0.62
10	A'	188	188	14.96	2.85	0.60	0.75
11	A"	3049	3049	25.61	79.33	0.75	0.86
12	A"	1452	1452	5.76	7.67	0.75	0.86
13	A"	1095	1095	0.03	0.34	0.75	0.86
14	A"	557	557	15.16	0.54	0.75	0.86
15	A"	65	65	1.48	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.381	1.056	0.000
N2	0.000	0.613	0.000
C3	-0.569	-0.462	0.000
O4	-1.261	-1.426	0.000
H5	1.394	2.155	0.000
H6	1.910	0.697	0.899
H7	1.910	0.697	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4506	2.4711	3.6252	1.0987	1.1028	1.1028
N2	1.4506		1.2159	2.3973	2.0788	2.1123	2.1123
C3	2.4711	1.2159		1.1870	3.2711	2.8796	2.8796
O4	3.6252	2.3973	1.1870		4.4578	3.9200	3.9200
H5	1.0987	2.0788	3.2711	4.4578		1.7888	1.7888
H6	1.1028	2.1123	2.8796	3.9200	1.7888		1.7971
H7	1.1028	2.1123	2.8796	3.9200	1.7888	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.678	N2	C1	H5	108.471
N2	C1	H6	110.901	N2	C1	H7	110.901
N2	C3	O4	172.208	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	109.135

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	0.962
2	N	-0.113
3	C	0.075
4	O	-0.326
5	H	-0.286
6	H	-0.157
7	H	-0.157

	x	y	z	Total
	2.479	1.384	0.000	2.839
CHELPG
AIM
ESP

	x	y	z
x	5.996	1.998	0.000
y	1.998	6.465	0.000
z	0.000	0.000	4.041

<r²>	84.151
(<r²>)^1/2	9.173

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)