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	hartrees
Energy at 0K	-207.962467
Energy at 298.15K
HF Energy	-207.962467
Nuclear repulsion energy	104.461259

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'	3153	3027	16.50	84.92	0.65	0.79
2	A'	3055	2933	46.54	178.20	0.01	0.03
3	A'	2442	2345	1075.96	2.53	0.04	0.08
4	A'	1546	1484	2.95	14.01	0.16	0.27
5	A'	1492	1433	10.53	18.57	0.65	0.79
6	A'	1461	1403	32.21	18.38	0.45	0.62
7	A'	1155	1109	15.04	2.03	0.59	0.74
8	A'	900	864	31.63	7.19	0.21	0.35
9	A'	645	620	31.07	0.39	0.67	0.80
10	A'	164	157	17.55	1.77	0.68	0.81
11	A"	3124	2999	22.75	77.98	0.75	0.86
12	A"	1509	1449	7.19	14.94	0.75	0.86
13	A"	1130	1085	0.00	1.74	0.75	0.86
14	A"	606	581	27.89	0.65	0.75	0.86
15	A"	51	49	2.63	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	1.149	0.000
N2	0.000	0.564	0.000
C3	-0.545	-0.498	0.000
O4	-1.187	-1.474	0.000
H5	1.209	2.232	0.000
H6	1.866	0.853	0.887
H7	1.866	0.853	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4295	2.4764	3.6171	1.0874	1.0908	1.0908
N2	1.4295		1.1935	2.3581	2.0601	2.0866	2.0866
C3	2.4764	1.1935		1.1679	3.2448	2.9033	2.9033
O4	3.6171	2.3581	1.1679		4.4127	3.9401	3.9401
H5	1.0874	2.0601	3.2448	4.4127		1.7662	1.7662
H6	1.0908	2.0866	2.9033	3.9401	1.7662		1.7743
H7	1.0908	2.0866	2.9033	3.9401	1.7662	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.341	N2	C1	H5	109.110
N2	C1	H6	111.055	N2	C1	H7	111.055
N2	C3	O4	173.874	H5	C1	H6	108.355
H5	C1	H7	108.355	H6	C1	H7	108.833

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B1B95/6-311G**

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	-0.204
2	N	-0.419
3	C	0.494
4	O	-0.297
5	H	0.145
6	H	0.141
7	H	0.141

	x	y	z	Total
	2.507	1.617	0.000	2.984
CHELPG
AIM
ESP

	x	y	z
x	4.470	1.864	0.000
y	1.864	5.492	0.000
z	0.000	0.000	2.938

<r²>	83.079
(<r²>)^1/2	9.115

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)