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	hartrees
Energy at 0K	-207.997258
Energy at 298.15K
HF Energy	-207.997258
Nuclear repulsion energy	104.447383

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'	3149	3013	12.42	67.73	0.64	0.78
2	A'	3054	2922	44.07	209.06	0.01	0.02
3	A'	2397	2293	1219.82	1.90	0.03	0.06
4	A'	1537	1470	1.91	15.41	0.13	0.23
5	A'	1496	1431	11.96	12.71	0.46	0.63
6	A'	1468	1404	30.06	9.36	0.24	0.39
7	A'	1163	1112	18.40	0.60	0.74	0.85
8	A'	898	859	27.87	9.49	0.10	0.19
9	A'	656	628	30.89	0.56	0.45	0.62
10	A'	166	159	18.20	1.97	0.64	0.78
11	A"	3123	2988	16.40	64.63	0.75	0.86
12	A"	1515	1449	7.99	6.63	0.75	0.86
13	A"	1139	1090	0.08	0.22	0.75	0.86
14	A"	613	587	22.59	0.62	0.75	0.86
15	A"	55	52	1.87	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	1.115	0.000
N2	0.000	0.574	0.000
C3	-0.557	-0.482	0.000
O4	-1.208	-1.452	0.000
H5	1.270	2.200	0.000
H6	1.877	0.798	0.887
H7	1.877	0.798	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4352	2.4711	3.6088	1.0868	1.0899	1.0899
N2	1.4352		1.1936	2.3585	2.0627	2.0883	2.0883
C3	2.4711	1.1936		1.1682	3.2443	2.8893	2.8893
O4	3.6088	2.3585	1.1682		4.4125	3.9195	3.9195
H5	1.0868	2.0627	3.2443	4.4125		1.7671	1.7671
H6	1.0899	2.0883	2.8893	3.9195	1.7671		1.7748
H7	1.0899	2.0883	2.8893	3.9195	1.7671	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.926	N2	C1	H5	108.959
N2	C1	H6	110.849	N2	C1	H7	110.849
N2	C3	O4	173.946	H5	C1	H6	108.551
H5	C1	H7	108.551	H6	C1	H7	109.021

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.420
2	N	0.002
3	C	-0.040
4	O	-0.399
5	H	0.286
6	H	0.285
7	H	0.285

	x	y	z	Total
	2.500	1.595	0.000	2.966
CHELPG
AIM
ESP

	x	y	z
x	5.542	1.834	0.000
y	1.834	6.303	0.000
z	0.000	0.000	3.916

<r²>	83.052
(<r²>)^1/2	9.113

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)