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	hartrees
Energy at 0K	-207.932533
Energy at 298.15K
HF Energy	-207.932533
Nuclear repulsion energy	103.971281

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	3177	9.90	71.18	0.64	0.78
2	A'	3075	3075	39.00	213.64	0.01	0.02
3	A'	2397	2397	1277.80	2.85	0.03	0.05
4	A'	1537	1537	2.84	16.59	0.14	0.25
5	A'	1468	1468	11.56	9.48	0.55	0.71
6	A'	1435	1435	29.52	7.33	0.24	0.38
7	A'	1144	1144	19.79	0.60	0.67	0.80
8	A'	906	906	29.45	9.99	0.11	0.20
9	A'	657	657	32.74	0.53	0.46	0.63
10	A'	161	161	19.63	2.00	0.65	0.79
11	A"	3149	3149	13.42	67.29	0.75	0.86
12	A"	1486	1486	8.33	6.54	0.75	0.86
13	A"	1122	1122	0.04	0.26	0.75	0.86
14	A"	613	613	23.67	0.57	0.75	0.86
15	A"	62	62	1.83	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	1.097	0.000
N2	0.000	0.586	0.000
C3	-0.563	-0.475	0.000
O4	-1.225	-1.444	0.000
H5	1.307	2.189	0.000
H6	1.887	0.763	0.894
H7	1.887	0.763	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4427	2.4758	3.6172	1.0927	1.0960	1.0960
N2	1.4427		1.2016	2.3713	2.0684	2.0958	2.0958
C3	2.4758	1.2016		1.1733	3.2554	2.8874	2.8874
O4	3.6172	2.3713	1.1733		4.4286	3.9185	3.9185
H5	1.0927	2.0684	3.2554	4.4286		1.7805	1.7805
H6	1.0960	2.0958	2.8874	3.9185	1.7805		1.7889
H7	1.0960	2.0958	2.8874	3.9185	1.7805	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.693	N2	C1	H5	108.553
N2	C1	H6	110.547	N2	C1	H7	110.547
N2	C3	O4	173.637	H5	C1	H6	108.880
H5	C1	H7	108.880	H6	C1	H7	109.394

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.990
2	N	-0.039
3	C	0.040
4	O	-0.345
5	H	-0.294
6	H	-0.176
7	H	-0.176

	x	y	z	Total
	2.592	1.592	0.000	3.041
CHELPG
AIM
ESP

	x	y	z
x	5.547	1.893	0.000
y	1.893	6.241	0.000
z	0.000	0.000	3.834

<r²>	83.588
(<r²>)^1/2	9.143

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)