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	hartrees
Energy at 0K	-207.950684
Energy at 298.15K
HF Energy	-207.950684
Nuclear repulsion energy	104.333666

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'	3155	3012	13.46	76.70	0.67	0.81
2	A'	3056	2918	43.59	150.44	0.01	0.02
3	A'	2437	2327	985.83	1.59	0.06	0.11
4	A'	1547	1477	3.43	13.55	0.16	0.27
5	A'	1492	1425	8.62	19.31	0.65	0.79
6	A'	1464	1398	34.76	17.82	0.42	0.59
7	A'	1161	1108	16.35	1.68	0.67	0.80
8	A'	905	864	27.53	7.24	0.18	0.30
9	A'	657	627	28.97	0.44	0.72	0.83
10	A'	167	159	16.54	1.74	0.59	0.74
11	A"	3129	2987	17.36	69.37	0.75	0.86
12	A"	1507	1439	5.66	16.93	0.75	0.86
13	A"	1138	1086	0.00	1.79	0.75	0.86
14	A"	615	587	24.68	0.68	0.75	0.86
15	A"	34	33	2.07	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.138	0.000
N2	0.000	0.570	0.000
C3	-0.547	-0.494	0.000
O4	-1.194	-1.470	0.000
H5	1.228	2.226	0.000
H6	1.872	0.837	0.888
H7	1.872	0.837	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4277	2.4723	3.6153	1.0907	1.0937	1.0937
N2	1.4277		1.1969	2.3637	2.0613	2.0896	2.0896
C3	2.4723	1.1969		1.1706	3.2480	2.9008	2.9008
O4	3.6153	2.3637	1.1706		4.4186	3.9389	3.9389
H5	1.0907	2.0613	3.2480	4.4186		1.7697	1.7697
H6	1.0937	2.0896	2.9008	3.9389	1.7697		1.7770
H7	1.0937	2.0896	2.9008	3.9389	1.7697	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.615	N2	C1	H5	109.136
N2	C1	H6	111.250	N2	C1	H7	111.250
N2	C3	O4	173.609	H5	C1	H6	108.226
H5	C1	H7	108.226	H6	C1	H7	108.658

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.369
2	N	-0.397
3	C	0.581
4	O	-0.329
5	H	0.174
6	H	0.170
7	H	0.170

	x	y	z	Total
	2.345	1.524	0.000	2.796
CHELPG
AIM
ESP

	x	y	z
x	4.660	1.782	0.000
y	1.782	5.483	0.000
z	0.000	0.000	3.140

<r²>	82.925
(<r²>)^1/2	9.106

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)