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	hartrees
Energy at 0K	-207.919320
Energy at 298.15K
HF Energy	-207.919320
Nuclear repulsion energy	103.934594

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'	3167	3167	16.17	82.78	0.67	0.80
2	A'	3062	3062	45.16	151.50	0.01	0.02
3	A'	2435	2435	1016.39	1.77	0.07	0.12
4	A'	1548	1548	3.25	10.59	0.17	0.29
5	A'	1507	1507	8.79	24.85	0.62	0.76
6	A'	1481	1481	35.10	20.62	0.48	0.65
7	A'	1169	1169	15.47	2.87	0.64	0.78
8	A'	907	907	31.27	7.80	0.21	0.35
9	A'	632	632	31.31	0.45	0.68	0.81
10	A'	166	166	17.15	1.68	0.67	0.80
11	A"	3139	3139	21.17	71.74	0.75	0.86
12	A"	1524	1524	6.19	21.33	0.75	0.86
13	A"	1141	1141	0.00	2.71	0.75	0.86
14	A"	586	586	29.77	0.72	0.75	0.86
15	A"	57	57	2.80	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.325	1.130	0.000
N2	0.000	0.577	0.000
C3	-0.550	-0.491	0.000
O4	-1.208	-1.467	0.000
H5	1.254	2.219	0.000
H6	1.880	0.820	0.890
H7	1.880	0.820	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4360	2.4792	3.6279	1.0907	1.0939	1.0939
N2	1.4360		1.2017	2.3742	2.0659	2.0945	2.0945
C3	2.4792	1.2017		1.1766	3.2557	2.9015	2.9015
O4	3.6279	2.3742	1.1766		4.4323	3.9445	3.9445
H5	1.0907	2.0659	3.2557	4.4323		1.7722	1.7722
H6	1.0939	2.0945	2.9015	3.9445	1.7722		1.7799
H7	1.0939	2.0945	2.9015	3.9445	1.7722	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.914	N2	C1	H5	108.933
N2	C1	H6	111.043	N2	C1	H7	111.043
N2	C3	O4	173.268	H5	C1	H6	108.433
H5	C1	H7	108.433	H6	C1	H7	108.883

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/6-31G**

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	-0.226
2	N	-0.466
3	C	0.650
4	O	-0.430
5	H	0.162
6	H	0.155
7	H	0.155

	x	y	z	Total
	2.560	1.546	0.000	2.991
CHELPG
AIM
ESP

	x	y	z
x	4.320	1.845	0.000
y	1.845	5.355	0.000
z	0.000	0.000	2.804

<r²>	83.463
(<r²>)^1/2	9.136

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)