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	hartrees
Energy at 0K	-207.782601
Energy at 298.15K
HF Energy	-207.582738
Nuclear repulsion energy	103.471388

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'	3190	3028	16.16	79.81	0.66	0.80
2	A'	3089	2932	45.17	140.00	0.01	0.02
3	A'	2380	2259	820.08	0.70	0.05	0.09
4	A'	1548	1469	3.58	14.03	0.74	0.85
5	A'	1508	1431	25.74	10.91	0.73	0.84
6	A'	1481	1406	27.16	32.50	0.29	0.45
7	A'	1182	1122	17.46	3.69	0.65	0.78
8	A'	889	844	30.51	10.94	0.21	0.35
9	A'	621	589	25.88	0.51	0.64	0.78
10	A'	180	171	16.61	1.73	0.67	0.80
11	A"	3159	2999	21.52	68.72	0.75	0.86
12	A"	1554	1476	5.03	21.76	0.75	0.86
13	A"	1155	1097	0.03	3.49	0.75	0.86
14	A"	566	537	23.38	0.64	0.75	0.86
15	A"	59	56	2.49	1.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	1.100	0.000
N2	0.000	0.595	0.000
C3	-0.556	-0.480	0.000
O4	-1.235	-1.452	0.000
H5	1.316	2.189	0.000
H6	1.893	0.769	0.890
H7	1.893	0.769	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4434	2.4775	3.6341	1.0896	1.0930	1.0930
N2	1.4434		1.2104	2.3907	2.0672	2.0993	2.0993
C3	2.4775	1.2104		1.1856	3.2603	2.8899	2.8899
O4	3.6341	2.3907	1.1856		4.4459	3.9383	3.9383
H5	1.0896	2.0672	3.2603	4.4459		1.7727	1.7727
H6	1.0930	2.0993	2.8899	3.9383	1.7727		1.7801
H7	1.0930	2.0993	2.8899	3.9383	1.7727	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.841	N2	C1	H5	108.592
N2	C1	H6	110.963	N2	C1	H7	110.963
N2	C3	O4	172.434	H5	C1	H6	108.615
H5	C1	H7	108.615	H6	C1	H7	109.031

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP/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	-0.315
2	N	-0.435
3	C	0.595
4	O	-0.398
5	H	0.189
6	H	0.182
7	H	0.182

	x	y	z	Total
	2.558	1.456	0.000	2.944
CHELPG
AIM
ESP

	x	y	z
x	4.381	1.919	0.001
y	1.919	5.370	-0.000
z	0.001	-0.000	2.756

<r²>	83.877
(<r²>)^1/2	9.158

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)