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	hartrees
Energy at 0K	-207.751716
Energy at 298.15K
HF Energy	-207.751716
Nuclear repulsion energy	103.961154

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'	3172	3023	14.90	84.35	0.66	0.80
2	A'	3071	2927	45.42	155.62	0.01	0.03
3	A'	2446	2331	967.71	2.07	0.07	0.14
4	A'	1553	1480	2.50	11.53	0.17	0.29
5	A'	1515	1444	9.57	26.37	0.61	0.76
6	A'	1485	1415	34.44	25.90	0.47	0.64
7	A'	1171	1116	15.33	2.87	0.65	0.78
8	A'	909	866	30.32	7.03	0.21	0.35
9	A'	627	598	29.32	0.49	0.68	0.81
10	A'	165	157	16.96	1.88	0.65	0.79
11	A"	3142	2995	19.74	75.21	0.75	0.86
12	A"	1532	1461	6.23	22.09	0.75	0.86
13	A"	1142	1089	0.02	2.91	0.75	0.86
14	A"	583	555	27.36	0.71	0.75	0.86
15	A"	47	45	2.91	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	1.160	0.000
N2	0.000	0.569	0.000
C3	-0.538	-0.505	0.000
O4	-1.188	-1.487	0.000
H5	1.198	2.248	0.000
H6	1.868	0.868	0.891
H7	1.868	0.868	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4286	2.4808	3.6336	1.0924	1.0957	1.0957
N2	1.4286		1.2013	2.3747	2.0628	2.0911	2.0911
C3	2.4808	1.2013		1.1777	3.2549	2.9104	2.9104
O4	3.6336	2.3747	1.1777		4.4324	3.9602	3.9602
H5	1.0924	2.0628	3.2549	4.4324		1.7733	1.7733
H6	1.0957	2.0911	2.9104	3.9602	1.7733		1.7812
H7	1.0957	2.0911	2.9104	3.9602	1.7733	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.080	N2	C1	H5	109.092
N2	C1	H6	111.179	N2	C1	H7	111.179
N2	C3	O4	173.124	H5	C1	H6	108.278
H5	C1	H7	108.278	H6	C1	H7	108.747

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/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	-0.385
2	N	-0.448
3	C	0.640
4	O	-0.418
5	H	0.208
6	H	0.201
7	H	0.201

	x	y	z	Total
	2.485	1.595	0.000	2.953
CHELPG
AIM
ESP

	x	y	z
x	4.272	1.859	0.000
y	1.859	5.387	0.000
z	0.000	0.000	2.770

<r²>	83.597
(<r²>)^1/2	9.143

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)