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	hartrees
Energy at 0K	-207.954569
Energy at 298.15K
HF Energy	-207.954569
Nuclear repulsion energy	104.321497

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'	3176	3176	14.93	77.81	0.66	0.79
2	A'	3081	3081	39.54	151.09	0.01	0.02
3	A'	2439	2439	1219.45	2.23	0.04	0.08
4	A'	1560	1560	2.29	11.22	0.15	0.26
5	A'	1516	1516	12.20	18.28	0.64	0.78
6	A'	1481	1481	31.37	17.46	0.49	0.66
7	A'	1170	1170	16.26	2.71	0.63	0.77
8	A'	902	902	35.10	8.33	0.20	0.34
9	A'	654	654	35.58	0.32	0.65	0.79
10	A'	149	149	19.28	1.52	0.71	0.83
11	A"	3148	3148	19.28	68.53	0.75	0.86
12	A"	1536	1536	7.67	14.62	0.75	0.86
13	A"	1147	1147	0.01	2.19	0.75	0.86
14	A"	619	619	32.74	0.68	0.75	0.86
15	A"	78	78	2.98	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	1.146	0.000
N2	0.000	0.563	0.000
C3	-0.551	-0.496	0.000
O4	-1.193	-1.471	0.000
H5	1.219	2.230	0.000
H6	1.871	0.845	0.889
H7	1.871	0.845	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4382	2.4854	3.6242	1.0878	1.0911	1.0911
N2	1.4382		1.1935	2.3576	2.0650	2.0905	2.0905
C3	2.4854	1.1935		1.1671	3.2499	2.9077	2.9077
O4	3.6242	2.3576	1.1671		4.4170	3.9419	3.9419
H5	1.0878	2.0650	3.2499	4.4170		1.7700	1.7700
H6	1.0911	2.0905	2.9077	3.9419	1.7700		1.7778
H7	1.0911	2.0905	2.9077	3.9419	1.7700	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.434	N2	C1	H5	108.882
N2	C1	H6	110.744	N2	C1	H7	110.744
N2	C3	O4	174.170	H5	C1	H6	108.649
H5	C1	H7	108.649	H6	C1	H7	109.120

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	-0.540
2	N	-0.434
3	C	0.560
4	O	-0.330
5	H	0.253
6	H	0.246
7	H	0.246

	x	y	z	Total
	2.607	1.649	0.000	3.085
CHELPG
AIM
ESP

	x	y	z
x	4.362	1.835	0.000
y	1.835	5.423	0.000
z	0.000	0.000	2.882

<r²>	83.431
(<r²>)^1/2	9.134

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)