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	hartrees
Energy at 0K	-207.924842
Energy at 298.15K
HF Energy	-207.924842
Nuclear repulsion energy	104.140537

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'	3134	3013	14.24	78.11	0.67	0.80
2	A'	3037	2920	44.92	153.24	0.01	0.03
3	A'	2420	2327	945.59	1.57	0.05	0.10
4	A'	1533	1474	2.99	12.87	0.15	0.27
5	A'	1483	1426	8.78	20.06	0.64	0.78
6	A'	1456	1399	35.07	19.69	0.41	0.58
7	A'	1154	1110	15.96	1.73	0.67	0.80
8	A'	896	862	27.16	7.07	0.18	0.31
9	A'	650	625	27.54	0.46	0.72	0.84
10	A'	169	163	16.08	1.81	0.58	0.73
11	A"	3108	2988	18.37	70.91	0.75	0.86
12	A"	1498	1440	5.44	17.43	0.75	0.86
13	A"	1131	1087	0.00	1.87	0.75	0.86
14	A"	606	583	23.39	0.68	0.75	0.86
15	A"	37	35	2.04	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	1.140	0.000
N2	0.000	0.572	0.000
C3	-0.547	-0.495	0.000
O4	-1.197	-1.472	0.000
H5	1.231	2.229	0.000
H6	1.876	0.838	0.890
H7	1.876	0.838	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4299	2.4758	3.6218	1.0924	1.0954	1.0954
N2	1.4299		1.1992	2.3686	2.0644	2.0932	2.0932
C3	2.4758	1.1992		1.1733	3.2532	2.9052	2.9052
O4	3.6218	2.3686	1.1733		4.4265	3.9462	3.9462
H5	1.0924	2.0644	3.2532	4.4265		1.7722	1.7722
H6	1.0954	2.0932	2.9052	3.9462	1.7722		1.7795
H7	1.0954	2.0932	2.9052	3.9462	1.7722	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.520	N2	C1	H5	109.134
N2	C1	H6	111.284	N2	C1	H7	111.284
N2	C3	O4	173.469	H5	C1	H6	108.203
H5	C1	H7	108.203	H6	C1	H7	108.634

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.368
2	N	-0.392
3	C	0.579
4	O	-0.325
5	H	0.172
6	H	0.167
7	H	0.167

	x	y	z	Total
	2.337	1.520	0.000	2.788
CHELPG
AIM
ESP

	x	y	z
x	4.702	1.805	0.000
y	1.805	5.523	0.000
z	0.000	0.000	3.156

<r²>	83.174
(<r²>)^1/2	9.120

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)