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	hartrees
Energy at 0K	-207.850946
Energy at 298.15K
HF Energy	-207.850946
Nuclear repulsion energy	104.427626

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'	3138	3019	11.42	72.00	0.64	0.78
2	A'	3046	2930	45.12	225.79	0.01	0.03
3	A'	2407	2315	1152.63	2.70	0.02	0.05
4	A'	1535	1477	1.87	19.69	0.14	0.25
5	A'	1484	1428	11.77	12.16	0.50	0.66
6	A'	1454	1398	29.23	11.38	0.24	0.39
7	A'	1154	1110	17.51	0.54	0.75	0.85
8	A'	895	861	27.33	8.05	0.11	0.19
9	A'	649	624	29.73	0.58	0.49	0.66
10	A'	164	158	17.76	2.21	0.62	0.77
11	A"	3112	2993	15.60	71.36	0.75	0.86
12	A"	1501	1444	7.82	7.13	0.75	0.86
13	A"	1129	1086	0.02	0.19	0.75	0.86
14	A"	607	584	21.59	0.60	0.75	0.86
15	A"	43	41	1.93	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	1.151	0.000
N2	0.000	0.564	0.000
C3	-0.544	-0.498	0.000
O4	-1.186	-1.476	0.000
H5	1.206	2.235	0.000
H6	1.865	0.856	0.888
H7	1.865	0.856	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4284	2.4754	3.6181	1.0884	1.0915	1.0915
N2	1.4284		1.1933	2.3597	2.0606	2.0857	2.0857
C3	2.4754	1.1933		1.1698	3.2452	2.9022	2.9022
O4	3.6181	2.3597	1.1698		4.4149	3.9408	3.9408
H5	1.0884	2.0606	3.2452	4.4149		1.7676	1.7676
H6	1.0915	2.0857	2.9022	3.9408	1.7676		1.7756
H7	1.0915	2.0857	2.9022	3.9408	1.7676	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.377	N2	C1	H5	109.169
N2	C1	H6	111.017	N2	C1	H7	111.017
N2	C3	O4	173.869	H5	C1	H6	108.358
H5	C1	H7	108.358	H6	C1	H7	108.845

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HSEh1PBE/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	-0.413
2	N	0.104
3	C	-0.183
4	O	-0.317
5	H	0.276
6	H	0.266
7	H	0.266

	x	y	z	Total
	2.454	1.696	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	5.546	1.880	0.000
y	1.880	6.376	0.000
z	0.000	0.000	3.905

<r²>	83.347
(<r²>)^1/2	9.129

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)