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	hartrees
Energy at 0K	-206.571948
Energy at 298.15K
HF Energy	-206.423935
Nuclear repulsion energy	102.548085

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'	3169	3169	15.11	81.98	0.62	0.77
2	A'	3075	3075	36.98	135.08	0.02	0.03
3	A'	2373	2373	610.68	2.40	0.17	0.30
4	A'	1583	1583	7.78	23.79	0.75	0.86
5	A'	1523	1523	28.64	19.61	0.58	0.74
6	A'	1433	1433	16.73	30.11	0.29	0.45
7	A'	1183	1183	11.72	3.51	0.68	0.81
8	A'	822	822	34.27	9.08	0.24	0.39
9	A'	578	578	20.14	0.63	0.29	0.45
10	A'	167	167	15.46	1.45	0.74	0.85
11	A"	3133	3133	20.66	67.56	0.75	0.86
12	A"	1594	1594	7.91	28.00	0.75	0.86
13	A"	1165	1165	0.04	3.16	0.75	0.86
14	A"	535	535	20.82	0.53	0.75	0.86
15	A"	60	60	4.35	1.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.277	1.248	0.000
N2	0.000	0.549	0.000
C3	-0.520	-0.536	0.000
O4	-1.168	-1.553	0.000
H5	1.086	2.321	0.000
H6	1.857	0.993	0.890
H7	1.857	0.993	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4555	2.5324	3.7177	1.0894	1.0933	1.0933
N2	1.4555		1.2037	2.4045	2.0785	2.1070	2.1070
C3	2.5324	1.2037		1.2052	3.2781	2.9637	2.9637
O4	3.7177	2.4045	1.2052		4.4820	4.0527	4.0527
H5	1.0894	2.0785	3.2781	4.4820		1.7752	1.7752
H6	1.0933	2.1070	2.9637	4.0527	1.7752		1.7806
H7	1.0933	2.1070	2.9637	4.0527	1.7752	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	144.308	N2	C1	H5	108.664
N2	C1	H6	110.711	N2	C1	H7	110.711
N2	C3	O4	173.085	H5	C1	H6	108.838
H5	C1	H7	108.838	H6	C1	H7	109.035

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP/3-21G*

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	-0.373
2	N	-0.598
3	C	0.750
4	O	-0.455
5	H	0.233
6	H	0.222
7	H	0.222

	x	y	z	Total
	2.705	1.951	0.000	3.335
CHELPG
AIM
ESP

	x	y	z
x	3.689	1.921	0.001
y	1.921	5.235	0.000
z	0.001	0.000	2.299

<r²>	86.246
(<r²>)^1/2	9.287

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)