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	hartrees
Energy at 0K	-207.943269
Energy at 298.15K
HF Energy	-207.943269
Nuclear repulsion energy	103.756187

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'	3065	3026	17.53	75.44	0.62	0.77
2	A'	2973	2934	55.42	211.38	0.02	0.04
3	A'	2315	2285	937.48	1.45	0.13	0.22
4	A'	1478	1458	1.11	4.28	0.24	0.39
5	A'	1448	1429	15.98	11.01	0.44	0.61
6	A'	1418	1399	30.23	25.69	0.20	0.33
7	A'	1133	1118	16.73	0.82	0.75	0.86
8	A'	855	844	28.49	8.62	0.10	0.19
9	A'	629	621	23.52	0.77	0.46	0.63
10	A'	181	179	15.08	2.63	0.62	0.76
11	A"	3033	2993	23.96	77.42	0.75	0.86
12	A"	1478	1459	6.19	7.88	0.75	0.86
13	A"	1108	1094	0.03	0.36	0.75	0.86
14	A"	573	565	16.92	0.47	0.75	0.86
15	A"	55	54	1.57	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	1.075	0.000
N2	0.000	0.598	0.000
C3	-0.565	-0.468	0.000
O4	-1.243	-1.432	0.000
H5	1.355	2.167	0.000
H6	1.899	0.731	0.892
H7	1.899	0.731	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4449	2.4701	3.6164	1.0918	1.0954	1.0954
N2	1.4449		1.2062	2.3798	2.0728	2.1023	2.1023
C3	2.4701	1.2062		1.1782	3.2598	2.8821	2.8821
O4	3.6164	2.3798	1.1782		4.4379	3.9174	3.9174
H5	1.0918	2.0728	3.2598	4.4379		1.7754	1.7754
H6	1.0954	2.1023	2.8821	3.9174	1.7754		1.7835
H7	1.0954	2.1023	2.8821	3.9174	1.7754	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.232	N2	C1	H5	108.797
N2	C1	H6	110.956	N2	C1	H7	110.956
N2	C3	O4	172.835	H5	C1	H6	108.536
H5	C1	H7	108.536	H6	C1	H7	108.994

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.048
2	N	-0.917
3	C	1.140
4	O	-0.629
5	H	0.115
6	H	0.122
7	H	0.122

	x	y	z	Total
	2.459	1.437	0.000	2.848
CHELPG
AIM
ESP

	x	y	z
x	5.828	1.977	0.000
y	1.977	6.381	0.000
z	0.000	0.000	3.945

<r²>	83.629
(<r²>)^1/2	9.145

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)