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	hartrees
Energy at 0K	-208.012499
Energy at 298.15K
HF Energy	-208.012499
Nuclear repulsion energy	103.468105

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'	3133	3047	18.01	91.71	0.65	0.79
2	A'	3028	2944	52.01	181.73	0.02	0.03
3	A'	2357	2292	871.14	1.04	0.00	0.00
4	A'	1498	1457	0.80	6.13	0.43	0.60
5	A'	1467	1426	10.60	17.93	0.56	0.72
6	A'	1441	1401	48.55	24.33	0.32	0.49
7	A'	1146	1115	18.61	2.07	0.55	0.71
8	A'	888	863	31.36	8.30	0.20	0.34
9	A'	633	616	23.06	0.51	0.75	0.86
10	A'	186	181	15.21	1.99	0.61	0.76
11	A"	3099	3014	25.56	84.90	0.75	0.86
12	A"	1495	1454	4.50	18.01	0.75	0.86
13	A"	1113	1083	0.01	2.13	0.75	0.86
14	A"	570	554	18.67	0.61	0.75	0.86
15	A"	50	49	1.80	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.378	1.051	0.000
N2	0.000	0.611	0.000
C3	-0.568	-0.461	0.000
O4	-1.259	-1.420	0.000
H5	1.394	2.149	0.000
H6	1.909	0.694	0.897
H7	1.909	0.694	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4464	2.4645	3.6135	1.0983	1.1020	1.1020
N2	1.4464		1.2136	2.3896	2.0752	2.1109	2.1109
C3	2.4645	1.2136		1.1816	3.2651	2.8767	2.8767
O4	3.6135	2.3896	1.1816		4.4465	3.9124	3.9124
H5	1.0983	2.0752	3.2651	4.4465		1.7856	1.7856
H6	1.1020	2.1109	2.8767	3.9124	1.7856		1.7945
H7	1.1020	2.1109	2.8767	3.9124	1.7856	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.609	N2	C1	H5	108.498
N2	C1	H6	111.133	N2	C1	H7	111.133
N2	C3	O4	172.158	H5	C1	H6	108.494
H5	C1	H7	108.494	H6	C1	H7	109.012

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/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	0.057
2	N	-0.308
3	C	0.264
4	O	-0.187
5	H	0.059
6	H	0.057
7	H	0.057

	x	y	z	Total
	2.383	1.232	0.000	2.683
CHELPG
AIM
ESP

	x	y	z
x	4.712	1.903	0.000
y	1.903	5.253	0.000
z	0.000	0.000	2.913

<r²>	83.337
(<r²>)^1/2	9.129

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)