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	hartrees
Energy at 0K	-208.045876
Energy at 298.15K
HF Energy	-208.045876
Nuclear repulsion energy	104.035703

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'	3124	3019	22.53	87.04	0.63	0.78
2	A'	3033	2931	51.97	164.82	0.02	0.04
3	A'	2390	2310	1008.78	1.81	0.02	0.03
4	A'	1525	1474	1.31	6.67	0.37	0.54
5	A'	1496	1446	14.72	16.46	0.57	0.72
6	A'	1471	1422	32.92	29.06	0.36	0.53
7	A'	1165	1126	15.67	2.75	0.64	0.78
8	A'	880	850	33.36	7.53	0.21	0.35
9	A'	643	621	29.54	0.41	0.68	0.81
10	A'	172	166	16.80	1.75	0.68	0.81
11	A"	3091	2987	30.19	80.90	0.75	0.86
12	A"	1525	1474	6.89	16.41	0.75	0.86
13	A"	1140	1102	0.00	2.31	0.75	0.86
14	A"	597	577	26.17	0.68	0.75	0.86
15	A"	52	50	2.41	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	1.113	0.000
N2	0.000	0.578	0.000
C3	-0.560	-0.482	0.000
O4	-1.217	-1.453	0.000
H5	1.286	2.201	0.000
H6	1.889	0.795	0.889
H7	1.889	0.795	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4413	2.4792	3.6216	1.0895	1.0932	1.0932
N2	1.4413		1.1989	2.3681	2.0705	2.0993	2.0993
C3	2.4792	1.1989		1.1728	3.2565	2.9015	2.9015
O4	3.6216	2.3681	1.1728		4.4292	3.9364	3.9364
H5	1.0895	2.0705	3.2565	4.4292		1.7700	1.7700
H6	1.0932	2.0993	2.9015	3.9364	1.7700		1.7781
H7	1.0932	2.0993	2.9015	3.9364	1.7700	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.603	N2	C1	H5	108.999
N2	C1	H6	111.106	N2	C1	H7	111.106
N2	C3	O4	173.717	H5	C1	H6	108.362
H5	C1	H7	108.362	H6	C1	H7	108.827

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.509
2	N	-0.363
3	C	0.463
4	O	-0.281
5	H	0.235
6	H	0.227
7	H	0.227

	x	y	z	Total
	2.529	1.512	0.000	2.946
CHELPG
AIM
ESP

	x	y	z
x	4.537	1.869	0.000
y	1.869	5.423	0.000
z	0.000	0.000	2.938

<r²>	83.548
(<r²>)^1/2	9.140

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)