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	hartrees
Energy at 0K	-208.070449
Energy at 298.15K
HF Energy	-208.070449
Nuclear repulsion energy	104.174358

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'	3114	3011	13.48	73.23	0.62	0.77
2	A'	3028	2928	45.67	200.24	0.02	0.03
3	A'	2370	2292	1131.87	1.90	0.03	0.05
4	A'	1517	1467	0.19	8.01	0.13	0.23
5	A'	1486	1437	15.46	14.15	0.43	0.61
6	A'	1458	1410	30.95	17.46	0.21	0.35
7	A'	1157	1119	18.34	0.72	0.75	0.86
8	A'	872	843	29.67	8.46	0.11	0.20
9	A'	645	624	30.27	0.57	0.51	0.68
10	A'	169	164	17.25	2.17	0.65	0.79
11	A"	3085	2983	18.06	72.29	0.75	0.86
12	A"	1509	1460	7.23	7.62	0.75	0.86
13	A"	1134	1097	0.07	0.31	0.75	0.86
14	A"	601	581	22.43	0.50	0.75	0.86
15	A"	40	39	1.89	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	1.128	0.000
N2	0.000	0.572	0.000
C3	-0.555	-0.488	0.000
O4	-1.207	-1.461	0.000
H5	1.257	2.213	0.000
H6	1.880	0.817	0.888
H7	1.880	0.817	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4392	2.4804	3.6228	1.0872	1.0906	1.0906
N2	1.4392		1.1960	2.3643	2.0671	2.0934	2.0934
C3	2.4804	1.1960		1.1717	3.2520	2.9015	2.9015
O4	3.6228	2.3643	1.1717		4.4237	3.9378	3.9378
H5	1.0872	2.0671	3.2520	4.4237		1.7671	1.7671
H6	1.0906	2.0934	2.9015	3.9378	1.7671		1.7752
H7	1.0906	2.0934	2.9015	3.9378	1.7671	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.356	N2	C1	H5	109.016
N2	C1	H6	110.937	N2	C1	H7	110.937
N2	C3	O4	173.841	H5	C1	H6	108.465
H5	C1	H7	108.465	H6	C1	H7	108.953

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.042
2	N	-0.903
3	C	1.119
4	O	-0.623
5	H	0.147
6	H	0.151
7	H	0.151

	x	y	z	Total
	2.525	1.660	0.000	3.022
CHELPG
AIM
ESP

	x	y	z
x	5.539	1.925	0.000
y	1.925	6.322	0.000
z	0.000	0.000	3.829

<r²>	83.702
(<r²>)^1/2	9.149

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)