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	hartrees
Energy at 0K	-206.801123
Energy at 298.15K
HF Energy	-206.801123
Nuclear repulsion energy	104.863818

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'	3307	2990	20.11	80.57	0.67	0.80
2	A'	3208	2901	51.24	161.25	0.01	0.02
3	A'	2527	2285	1801.49	4.72	0.03	0.06
4	A'	1653	1495	1.87	8.64	0.11	0.20
5	A'	1614	1460	11.96	16.32	0.58	0.73
6	A'	1586	1434	50.67	11.64	0.46	0.63
7	A'	1255	1135	28.36	2.02	0.64	0.78
8	A'	915	828	53.63	9.79	0.15	0.25
9	A'	704	636	62.88	0.45	0.58	0.73
10	A'	119	108	25.25	1.60	0.72	0.83
11	A"	3279	2965	26.90	75.12	0.75	0.86
12	A"	1632	1476	5.86	13.90	0.75	0.86
13	A"	1233	1115	1.43	1.24	0.75	0.86
14	A"	682	617	57.66	0.97	0.75	0.86
15	A"	36	32	4.45	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.259	1.221	0.000
N2	0.000	0.528	0.000
C3	-0.531	-0.524	0.000
O4	-1.137	-1.512	0.000
H5	1.069	2.284	0.000
H6	1.830	0.966	0.883
H7	1.830	0.966	-0.883

	C1	N2	C3	O4	H5	H6	H7
C1		1.4372	2.4995	3.6347	1.0796	1.0828	1.0828
N2	1.4372		1.1778	2.3352	2.0562	2.0791	2.0791
C3	2.4995	1.1778		1.1594	3.2317	2.9283	2.9283
O4	3.6347	2.3352	1.1594		4.3907	3.9658	3.9658
H5	1.0796	2.0562	3.2317	4.3907		1.7600	1.7600
H6	1.0828	2.0791	2.9283	3.9658	1.7600		1.7669
H7	1.0828	2.0791	2.9283	3.9658	1.7600	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	145.640	N2	C1	H5	108.739
N2	C1	H6	110.401	N2	C1	H7	110.401
N2	C3	O4	175.243	H5	C1	H6	108.957
H5	C1	H7	108.957	H6	C1	H7	109.352

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/6-31+G**

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	-0.231
2	N	-0.436
3	C	0.748
4	O	-0.525
5	H	0.151
6	H	0.146
7	H	0.146

	x	y	z	Total
	2.867	2.117	0.000	3.563
CHELPG
AIM
ESP

	x	y	z
x	4.248	1.727	0.000
y	1.727	5.682	0.000
z	0.000	0.000	3.029

<r²>	83.710
(<r²>)^1/2	9.149

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)