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	hartrees
Energy at 0K	-207.905438
Energy at 298.15K
HF Energy	-207.905438
Nuclear repulsion energy	104.063891

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'	3177	3033	15.83	84.92	0.66	0.80
2	A'	3077	2938	45.58	155.69	0.01	0.03
3	A'	2452	2341	987.23	2.27	0.08	0.15
4	A'	1556	1486	2.23	11.83	0.17	0.29
5	A'	1518	1449	9.16	26.23	0.62	0.76
6	A'	1486	1419	36.60	26.34	0.47	0.64
7	A'	1171	1118	15.18	2.88	0.65	0.79
8	A'	905	864	31.35	6.99	0.22	0.36
9	A'	624	596	29.78	0.46	0.68	0.81
10	A'	160	153	16.83	1.83	0.66	0.80
11	A"	3148	3006	20.53	75.32	0.75	0.86
12	A"	1534	1465	5.74	22.17	0.75	0.86
13	A"	1143	1091	0.00	2.93	0.75	0.86
14	A"	583	556	27.80	0.70	0.75	0.86
15	A"	47	45	2.94	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.287	1.178	0.000
N2	0.000	0.562	0.000
C3	-0.533	-0.512	0.000
O4	-1.176	-1.497	0.000
H5	1.165	2.261	0.000
H6	1.859	0.897	0.889
H7	1.859	0.897	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4272	2.4840	3.6367	1.0899	1.0931	1.0931
N2	1.4272		1.1988	2.3713	2.0600	2.0872	2.0872
C3	2.4840	1.1988		1.1765	3.2514	2.9146	2.9146
O4	3.6367	2.3713	1.1765		4.4276	3.9662	3.9662
H5	1.0899	2.0600	3.2514	4.4276		1.7696	1.7696
H6	1.0931	2.0872	2.9146	3.9662	1.7696		1.7772
H7	1.0931	2.0872	2.9146	3.9662	1.7696	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.978	N2	C1	H5	109.118
N2	C1	H6	111.120	N2	C1	H7	111.120
N2	C3	O4	173.284	H5	C1	H6	108.315
H5	C1	H7	108.315	H6	C1	H7	108.769

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B1B95/6-31G**

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	-0.351
2	N	-0.443
3	C	0.632
4	O	-0.421
5	H	0.198
6	H	0.192
7	H	0.192

	x	y	z	Total
	2.480	1.668	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	4.230	1.858	0.000
y	1.858	5.408	0.000
z	0.000	0.000	2.758

<r²>	83.569
(<r²>)^1/2	9.142

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)