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	hartrees
Energy at 0K	-208.019308
Energy at 298.15K
HF Energy	-208.019308
Nuclear repulsion energy	103.627439

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'	3130	3130	13.67	73.29	0.64	0.78
2	A'	3034	3034	48.97	224.29	0.01	0.03
3	A'	2347	2347	1083.85	1.71	0.05	0.10
4	A'	1496	1496	0.99	10.44	0.11	0.19
5	A'	1461	1461	14.04	13.21	0.46	0.63
6	A'	1430	1430	31.21	14.81	0.21	0.35
7	A'	1144	1144	18.73	0.71	0.75	0.86
8	A'	879	879	28.70	9.40	0.11	0.20
9	A'	640	640	28.05	0.75	0.40	0.57
10	A'	180	180	17.04	2.30	0.61	0.75
11	A"	3100	3100	19.25	73.55	0.75	0.86
12	A"	1483	1483	6.87	7.45	0.75	0.86
13	A"	1119	1119	0.06	0.31	0.75	0.86
14	A"	587	587	20.01	0.61	0.75	0.86
15	A"	66	66	1.69	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.087	0.000
N2	0.000	0.594	0.000
C3	-0.565	-0.472	0.000
O4	-1.237	-1.441	0.000
H5	1.335	2.182	0.000
H6	1.898	0.749	0.895
H7	1.898	0.749	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4459	2.4766	3.6241	1.0946	1.0980	1.0980
N2	1.4459		1.2067	2.3818	2.0739	2.1044	2.1044
C3	2.4766	1.2067		1.1794	3.2635	2.8910	2.8910
O4	3.6241	2.3818	1.1794		4.4428	3.9278	3.9278
H5	1.0946	2.0739	3.2635	4.4428		1.7809	1.7809
H6	1.0980	2.1044	2.8910	3.9278	1.7809		1.7891
H7	1.0980	2.1044	2.8910	3.9278	1.7809	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.845	N2	C1	H5	108.648
N2	C1	H6	110.884	N2	C1	H7	110.884
N2	C3	O4	173.140	H5	C1	H6	108.628
H5	C1	H7	108.628	H6	C1	H7	109.111

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	1.899
2	N	0.508
3	C	-0.474
4	O	-0.839
5	H	-0.407
6	H	-0.344
7	H	-0.344

	x	y	z	Total
	2.544	1.526	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	5.817	1.915	0.000
y	1.915	6.431	0.000
z	0.000	0.000	4.030

<r²>	84.037
(<r²>)^1/2	9.167

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)