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	hartrees
Energy at 0K	-207.973124
Energy at 298.15K
HF Energy	-207.973124
Nuclear repulsion energy	104.329860

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'	3148	3011	16.72	81.14	0.65	0.79
2	A'	3047	2914	45.31	166.59	0.01	0.02
3	A'	2431	2325	1111.98	2.08	0.03	0.07
4	A'	1543	1476	3.44	11.63	0.15	0.26
5	A'	1496	1431	10.80	18.44	0.64	0.78
6	A'	1469	1405	31.72	15.47	0.46	0.63
7	A'	1162	1111	15.31	2.24	0.60	0.75
8	A'	903	863	31.88	8.06	0.20	0.34
9	A'	653	624	32.58	0.38	0.66	0.79
10	A'	167	159	17.80	1.61	0.69	0.82
11	A"	3118	2983	23.06	72.34	0.75	0.86
12	A"	1514	1448	7.87	14.56	0.75	0.86
13	A"	1137	1088	0.00	1.75	0.75	0.86
14	A"	611	584	29.91	0.69	0.75	0.86
15	A"	60	57	2.58	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	1.114	0.000
N2	0.000	0.575	0.000
C3	-0.559	-0.482	0.000
O4	-1.210	-1.452	0.000
H5	1.273	2.202	0.000
H6	1.882	0.797	0.890
H7	1.882	0.797	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4370	2.4743	3.6117	1.0893	1.0928	1.0928
N2	1.4370		1.1956	2.3603	2.0657	2.0931	2.0931
C3	2.4743	1.1956		1.1680	3.2493	2.8949	2.8949
O4	3.6117	2.3603	1.1680		4.4173	3.9246	3.9246
H5	1.0893	2.0657	3.2493	4.4173		1.7711	1.7711
H6	1.0928	2.0931	2.8949	3.9246	1.7711		1.7791
H7	1.0928	2.0931	2.8949	3.9246	1.7711	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.888	N2	C1	H5	108.928
N2	C1	H6	110.925	N2	C1	H7	110.925
N2	C3	O4	173.970	H5	C1	H6	108.511
H5	C1	H7	108.511	H6	C1	H7	108.975

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	-0.190
2	N	-0.427
3	C	0.499
4	O	-0.298
5	H	0.142
6	H	0.137
7	H	0.137

	x	y	z	Total
	2.565	1.523	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	4.486	1.839	0.000
y	1.839	5.428	0.000
z	0.000	0.000	2.948

<r²>	83.054
(<r²>)^1/2	9.113

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)