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	hartrees
Energy at 0K	-207.834055
Energy at 298.15K
HF Energy	-207.834055
Nuclear repulsion energy	103.474747

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'	3049	3049	11.85	78.36	0.63	0.77
2	A'	2960	2960	49.27	250.09	0.02	0.04
3	A'	2312	2312	918.48	1.74	0.05	0.09
4	A'	1465	1465	0.80	14.00	0.13	0.22
5	A'	1432	1432	12.85	16.68	0.42	0.59
6	A'	1401	1401	26.66	19.25	0.22	0.36
7	A'	1115	1115	15.99	0.62	0.74	0.85
8	A'	862	862	23.81	7.72	0.11	0.20
9	A'	612	612	22.34	0.81	0.44	0.62
10	A'	175	175	15.75	2.89	0.58	0.73
11	A"	3019	3019	17.08	81.72	0.75	0.86
12	A"	1452	1452	6.97	7.96	0.75	0.86
13	A"	1088	1088	0.00	0.23	0.75	0.86
14	A"	560	560	14.82	0.58	0.75	0.86
15	A"	51	51	1.70	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.331	1.131	0.000
N2	0.000	0.583	0.000
C3	-0.549	-0.493	0.000
O4	-1.216	-1.471	0.000
H5	1.266	2.225	0.000
H6	1.888	0.817	0.894
H7	1.888	0.817	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4389	2.4839	3.6408	1.0962	1.0997	1.0997
N2	1.4389		1.2079	2.3872	2.0734	2.1025	2.1025
C3	2.4839	1.2079		1.1840	3.2684	2.9082	2.9082
O4	3.6408	2.3872	1.1840		4.4523	3.9589	3.9589
H5	1.0962	2.0734	3.2684	4.4523		1.7802	1.7802
H6	1.0997	2.1025	2.9082	3.9589	1.7802		1.7886
H7	1.0997	2.1025	2.9082	3.9589	1.7802	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.419	N2	C1	H5	108.999
N2	C1	H6	111.131	N2	C1	H7	111.131
N2	C3	O4	172.781	H5	C1	H6	108.333
H5	C1	H7	108.333	H6	C1	H7	108.830

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/daug-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	-0.493
2	N	-0.114
3	C	-0.002
4	O	-0.703
5	H	0.372
6	H	0.470
7	H	0.470

	x	y	z	Total
	2.409	1.574	0.000	2.877
CHELPG
AIM
ESP

	x	y	z
x	5.971	2.009	0.000
y	2.009	6.680	0.000
z	0.000	0.000	4.131

<r²>	84.419
(<r²>)^1/2	9.188

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)