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	hartrees
Energy at 0K	-207.988451
Energy at 298.15K
HF Energy	-207.988451
Nuclear repulsion energy	104.287371

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'	3127	3017	12.00	72.18	0.64	0.78
2	A'	3035	2929	45.64	224.23	0.01	0.03
3	A'	2389	2306	1116.73	2.44	0.02	0.05
4	A'	1523	1470	1.26	16.67	0.13	0.24
5	A'	1481	1430	12.37	13.52	0.47	0.64
6	A'	1451	1400	29.58	13.22	0.23	0.37
7	A'	1151	1111	17.42	0.57	0.75	0.86
8	A'	886	855	27.24	8.09	0.11	0.19
9	A'	643	621	28.62	0.59	0.49	0.65
10	A'	168	162	17.37	2.25	0.62	0.76
11	A"	3099	2991	16.29	71.49	0.75	0.86
12	A"	1499	1447	7.51	7.23	0.75	0.86
13	A"	1127	1087	0.02	0.21	0.75	0.86
14	A"	600	579	20.65	0.59	0.75	0.86
15	A"	46	45	1.89	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.310	1.144	0.000
N2	0.000	0.567	0.000
C3	-0.546	-0.496	0.000
O4	-1.193	-1.473	0.000
H5	1.221	2.229	0.000
H6	1.870	0.845	0.888
H7	1.870	0.845	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4316	2.4772	3.6215	1.0886	1.0917	1.0917
N2	1.4316		1.1952	2.3633	2.0626	2.0884	2.0884
C3	2.4772	1.1952		1.1717	3.2482	2.9022	2.9022
O4	3.6215	2.3633	1.1717		4.4198	3.9420	3.9420
H5	1.0886	2.0626	3.2482	4.4198		1.7683	1.7683
H6	1.0917	2.0884	2.9022	3.9420	1.7683		1.7762
H7	1.0917	2.0884	2.9022	3.9420	1.7683	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.981	N2	C1	H5	109.098
N2	C1	H6	111.000	N2	C1	H7	111.000
N2	C3	O4	173.715	H5	C1	H6	108.395
H5	C1	H7	108.395	H6	C1	H7	108.878

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/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	-0.376
2	N	0.057
3	C	-0.114
4	O	-0.344
5	H	0.264
6	H	0.257
7	H	0.257

	x	y	z	Total
	2.461	1.678	0.000	2.979
CHELPG
AIM
ESP

	x	y	z
x	5.580	1.896	0.000
y	1.896	6.388	0.000
z	0.000	0.000	3.911

<r²>	83.441
(<r²>)^1/2	9.135

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)