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	hartrees
Energy at 0K	-207.898378
Energy at 298.15K
HF Energy	-207.898378
Nuclear repulsion energy	103.933254

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'	3177	3019	14.01	86.23	0.67	0.81
2	A'	3080	2927	38.99	157.67	0.01	0.02
3	A'	2454	2332	1141.37	2.50	0.09	0.16
4	A'	1567	1489	2.70	14.03	0.18	0.31
5	A'	1509	1434	7.89	24.27	0.67	0.80
6	A'	1473	1400	37.39	22.11	0.49	0.66
7	A'	1164	1106	16.70	2.81	0.65	0.78
8	A'	902	857	34.15	7.57	0.22	0.36
9	A'	629	598	33.79	0.39	0.67	0.80
10	A'	143	136	18.65	1.65	0.69	0.81
11	A"	3153	2996	17.64	74.62	0.75	0.86
12	A"	1524	1448	5.54	22.22	0.75	0.86
13	A"	1137	1081	0.02	2.84	0.75	0.86
14	A"	593	564	31.01	0.72	0.75	0.86
15	A"	64	61	3.22	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.288	1.189	0.000
N2	0.000	0.556	0.000
C3	-0.534	-0.516	0.000
O4	-1.173	-1.503	0.000
H5	1.151	2.271	0.000
H6	1.858	0.911	0.890
H7	1.858	0.911	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4349	2.4956	3.6476	1.0900	1.0929	1.0929
N2	1.4349		1.1979	2.3700	2.0650	2.0901	2.0901
C3	2.4956	1.1979		1.1758	3.2567	2.9239	2.9239
O4	3.6476	2.3700	1.1758		4.4321	3.9755	3.9755
H5	1.0900	2.0650	3.2567	4.4321		1.7723	1.7723
H6	1.0929	2.0901	2.9239	3.9755	1.7723		1.7797
H7	1.0929	2.0901	2.9239	3.9755	1.7723	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	142.679	N2	C1	H5	108.980
N2	C1	H6	110.830	N2	C1	H7	110.830
N2	C3	O4	173.595	H5	C1	H6	108.563
H5	C1	H7	108.563	H6	C1	H7	109.017

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	-0.213
2	N	-0.477
3	C	0.656
4	O	-0.438
5	H	0.161
6	H	0.155
7	H	0.155

	x	y	z	Total
	2.555	1.745	0.000	3.095
CHELPG
AIM
ESP

	x	y	z
x	4.249	1.857	0.000
y	1.857	5.494	0.000
z	0.000	0.000	2.814

<r²>	83.975
(<r²>)^1/2	9.164

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)