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	hartrees
Energy at 0K	-207.831397
Energy at 298.15K
HF Energy	-207.831397
Nuclear repulsion energy	102.800511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3018	15.87
2	A'	3051	2922	47.91
3	A'	2438	2335	866.24
4	A'	1538	1473	6.01
5	A'	1518	1453	28.77
6	A'	1487	1424	3.06
7	A'	1182	1132	6.14
8	A'	849	814	36.29
9	A'	529	507	28.19
10	A'	117	112	14.66
11	A"	3127	2995	20.83
12	A"	1544	1479	10.32
13	A"	1165	1116	0.03
14	A"	513	492	29.07
15	A"	49	46	8.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.935	1.544	0.000
N2	0.000	0.473	0.000
C3	-0.379	-0.660	0.000
O4	-0.861	-1.766	0.000
H5	0.402	2.498	0.000
H6	1.574	1.507	0.890
H7	1.574	1.507	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4223	2.5660	3.7659	1.0927	1.0958	1.0958
N2	1.4223		1.1940	2.3983	2.0649	2.0831	2.0831
C3	2.5660	1.1940		1.2065	3.2529	3.0497	3.0497
O4	3.7659	2.3983	1.2065		4.4470	4.1752	4.1752
H5	1.0927	2.0649	3.2529	4.4470		1.7739	1.7739
H6	1.0958	2.0831	3.0497	4.1752	1.7739		1.7794
H7	1.0958	2.0831	3.0497	4.1752	1.7739	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	157.392	N2	C1	H5	109.680
N2	C1	H6	110.964	N2	C1	H7	110.964
N2	C3	O4	174.970	H5	C1	H6	108.295
H5	C1	H7	108.295	H6	C1	H7	108.560

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/6-31G

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	-0.296
2	N	-0.359
3	C	0.445
4	O	-0.396
5	H	0.206
6	H	0.200
7	H	0.200

	x	y	z	Total
	2.289	3.127	0.000	3.875
CHELPG
AIM
ESP

	x	y	z
x	3.319	1.683	0.000
y	1.683	6.402	0.000
z	0.000	0.000	2.534

<r²>	87.485
(<r²>)^1/2	9.353

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)