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	hartrees
Energy at 0K	-208.091756
Energy at 298.15K
HF Energy	-208.091756
Nuclear repulsion energy	104.020379

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'	3118	3118	15.13	72.38	0.63	0.77
2	A'	3027	3027	47.85	222.11	0.02	0.03
3	A'	2346	2346	1034.36	1.48	0.06	0.12
4	A'	1514	1514	1.87	4.19	0.35	0.52
5	A'	1483	1483	15.16	10.70	0.37	0.54
6	A'	1450	1450	32.28	24.35	0.18	0.31
7	A'	1157	1157	20.23	0.72	0.75	0.86
8	A'	869	869	29.14	9.16	0.11	0.20
9	A'	639	639	25.93	0.66	0.44	0.62
10	A'	177	177	16.48	2.24	0.61	0.76
11	A"	3089	3089	20.76	72.67	0.75	0.86
12	A"	1517	1517	5.86	7.34	0.75	0.86
13	A"	1130	1130	0.18	0.31	0.75	0.86
14	A"	586	586	17.92	0.59	0.75	0.86
15	A"	46	46	1.79	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.098	0.000
N2	0.000	0.585	0.000
C3	-0.559	-0.477	0.000
O4	-1.227	-1.443	0.000
H5	1.305	2.185	0.000
H6	1.887	0.769	0.890
H7	1.887	0.769	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4428	2.4741	3.6185	1.0877	1.0911	1.0911
N2	1.4428		1.2006	2.3707	2.0650	2.0945	2.0945
C3	2.4741	1.2006		1.1745	3.2504	2.8858	2.8858
O4	3.6185	2.3707	1.1745		4.4248	3.9222	3.9222
H5	1.0877	2.0650	3.2504	4.4248		1.7712	1.7712
H6	1.0911	2.0945	2.8858	3.9222	1.7712		1.7792
H7	1.0911	2.0945	2.8858	3.9222	1.7712	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.585	N2	C1	H5	108.563
N2	C1	H6	110.735	N2	C1	H7	110.735
N2	C3	O4	173.074	H5	C1	H6	108.764
H5	C1	H7	108.764	H6	C1	H7	109.231

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.189
2	N	-0.320
3	C	0.566
4	O	-0.346
5	H	0.459
6	H	0.415
7	H	0.415

	x	y	z	Total
	2.490	1.527	0.000	2.921
CHELPG
AIM
ESP

	x	y	z
x	5.738	1.905	0.000
y	1.905	6.351	0.000
z	0.000	0.000	3.963

<r²>	83.451
(<r²>)^1/2	9.135

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)