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	hartrees
Energy at 0K	-207.921411
Energy at 298.15K
HF Energy	-207.921411
Nuclear repulsion energy	103.810972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3035	13.69
2	A'	3037	2930	49.03
3	A'	2403	2319	948.42
4	A'	1518	1465	3.83
5	A'	1460	1409	8.41
6	A'	1435	1385	40.17
7	A'	1141	1101	15.64
8	A'	906	874	29.73
9	A'	639	616	25.94
10	A'	179	173	16.03
11	A"	3114	3005	19.33
12	A"	1475	1424	6.31
13	A"	1110	1071	0.04
14	A"	585	564	21.89
15	A"	45	44	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	1.086	0.000
N2	0.000	0.595	0.000
C3	-0.561	-0.474	0.000
O4	-1.232	-1.441	0.000
H5	1.331	2.185	0.000
H6	1.898	0.753	0.895
H7	1.898	0.753	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4355	2.4662	3.6121	1.0985	1.1020	1.1020
N2	1.4355		1.2076	2.3798	2.0729	2.1046	2.1046
C3	2.4662	1.2076		1.1768	3.2630	2.8902	2.8902
O4	3.6121	2.3798	1.1768		4.4397	3.9258	3.9258
H5	1.0985	2.0729	3.2630	4.4397		1.7815	1.7815
H6	1.1020	2.1046	2.8902	3.9258	1.7815		1.7905
H7	1.1020	2.1046	2.8902	3.9258	1.7815	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.672	N2	C1	H5	109.055
N2	C1	H6	111.397	N2	C1	H7	111.397
N2	C3	O4	172.885	H5	C1	H6	108.114
H5	C1	H7	108.114	H6	C1	H7	108.654

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/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	0.023
2	N	-0.292
3	C	0.253
4	O	-0.184
5	H	0.068
6	H	0.066
7	H	0.066

	x	y	z	Total
	2.378	1.346	0.000	2.732
CHELPG
AIM
ESP

	x	y	z
x	4.591	1.885	0.000
y	1.885	5.274	0.000
z	0.000	0.000	2.888

<r²>	83.206
(<r²>)^1/2	9.122

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)