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	hartrees
Energy at 0K	-207.754764
Energy at 298.15K
HF Energy	-207.754764
Nuclear repulsion energy	103.011549

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'	3071	3029	15.29	86.27	0.65	0.79
2	A'	2972	2931	50.59	171.79	0.02	0.04
3	A'	2346	2314	733.43	1.50	0.04	0.08
4	A'	1478	1457	1.64	9.05	0.22	0.37
5	A'	1446	1426	9.54	26.82	0.57	0.72
6	A'	1419	1400	35.03	33.58	0.42	0.59
7	A'	1122	1107	13.83	2.89	0.63	0.77
8	A'	874	862	25.48	6.52	0.21	0.35
9	A'	593	585	20.14	0.67	0.73	0.85
10	A'	179	177	14.65	2.48	0.60	0.75
11	A"	3039	2998	21.17	79.64	0.75	0.86
12	A"	1467	1447	5.16	23.08	0.75	0.86
13	A"	1092	1077	0.18	3.21	0.75	0.86
14	A"	535	528	17.77	0.64	0.75	0.86
15	A"	54	54	2.35	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	1.130	0.000
N2	0.000	0.591	0.000
C3	-0.545	-0.497	0.000
O4	-1.226	-1.475	0.000
H5	1.278	2.229	0.000
H6	1.897	0.816	0.896
H7	1.897	0.816	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4394	2.4861	3.6530	1.1001	1.1036	1.1036
N2	1.4394		1.2171	2.4027	2.0768	2.1102	2.1102
C3	2.4861	1.2171		1.1918	3.2788	2.9140	2.9140
O4	3.6530	2.4027	1.1918		4.4705	3.9759	3.9759
H5	1.1001	2.0768	3.2788	4.4705		1.7839	1.7839
H6	1.1036	2.1102	2.9140	3.9759	1.7839		1.7922
H7	1.1036	2.1102	2.9140	3.9759	1.7839	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.582	N2	C1	H5	109.004
N2	C1	H6	111.479	N2	C1	H7	111.479
N2	C3	O4	171.745	H5	C1	H6	108.093
H5	C1	H7	108.093	H6	C1	H7	108.577

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/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	-0.241
2	N	-0.407
3	C	0.573
4	O	-0.381
5	H	0.155
6	H	0.151
7	H	0.151

	x	y	z	Total
	2.397	1.426	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	4.611	1.997	0.000
y	1.997	5.540	0.000
z	0.000	0.000	2.867

<r²>	84.486
(<r²>)^1/2	9.192

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)