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	hartrees
Energy at 0K	-207.645111
Energy at 298.15K
HF Energy	-207.493384
Nuclear repulsion energy	102.201364

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'	3179	3179	14.77	88.41	0.65	0.78
2	A'	3072	3072	44.84	166.36	0.02	0.03
3	A'	2340	2340	727.28	4.32	0.18	0.31
4	A'	1558	1558	7.26	22.32	0.75	0.86
5	A'	1524	1524	29.44	20.86	0.56	0.72
6	A'	1435	1435	6.39	32.44	0.29	0.44
7	A'	1190	1190	12.28	3.50	0.67	0.80
8	A'	831	831	33.36	10.40	0.24	0.39
9	A'	537	537	24.34	0.87	0.27	0.42
10	A'	170	170	16.02	2.02	0.75	0.86
11	A"	3145	3145	21.51	75.17	0.75	0.86
12	A"	1566	1566	8.48	25.95	0.75	0.86
13	A"	1173	1173	0.05	2.91	0.75	0.86
14	A"	491	491	23.53	0.61	0.75	0.86
15	A"	71	71	5.60	2.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	1.353	0.000
N2	0.000	0.528	0.000
C3	-0.475	-0.584	0.000
O4	-1.092	-1.630	0.000
H5	0.884	2.401	0.000
H6	1.792	1.162	0.891
H7	1.792	1.162	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4447	2.5513	3.7526	1.0902	1.0942	1.0942
N2	1.4447		1.2087	2.4179	2.0709	2.0993	2.0993
C3	2.5513	1.2087		1.2141	3.2791	2.9968	2.9968
O4	3.7526	2.4179	1.2141		4.4883	4.1112	4.1112
H5	1.0902	2.0709	3.2791	4.4883		1.7754	1.7754
H6	1.0942	2.0993	2.9968	4.1112	1.7754		1.7814
H7	1.0942	2.0993	2.9968	4.1112	1.7754	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	147.975	N2	C1	H5	108.756
N2	C1	H6	110.803	N2	C1	H7	110.803
N2	C3	O4	172.636	H5	C1	H6	108.724
H5	C1	H7	108.724	H6	C1	H7	108.980

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/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	-0.237
2	N	-0.361
3	C	0.435
4	O	-0.378
5	H	0.186
6	H	0.178
7	H	0.178

	x	y	z	Total
	2.811	2.511	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	3.802	1.996	0.002
y	1.996	6.024	0.000
z	0.002	0.000	2.534

<r²>	87.527
(<r²>)^1/2	9.356

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)