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	hartrees
Energy at 0K	-208.024481
Energy at 298.15K
HF Energy	-208.024481
Nuclear repulsion energy	103.212152

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'	3038	3028	14.74	79.17	0.59	0.74
2	A'	2955	2945	49.96	241.09	0.02	0.04
3	A'	2273	2265	935.67	1.65	0.09	0.16
4	A'	1466	1461	1.57	3.95	0.43	0.61
5	A'	1436	1431	20.70	7.45	0.50	0.67
6	A'	1402	1397	23.36	34.30	0.18	0.31
7	A'	1124	1121	17.59	0.82	0.73	0.84
8	A'	834	831	27.03	8.23	0.12	0.21
9	A'	612	610	23.77	0.77	0.46	0.63
10	A'	179	178	15.43	2.73	0.60	0.75
11	A"	3006	2995	20.60	81.92	0.75	0.86
12	A"	1470	1465	6.01	8.01	0.75	0.86
13	A"	1099	1095	0.05	0.31	0.75	0.86
14	A"	557	555	15.64	0.57	0.75	0.86
15	A"	53	52	1.63	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	1.111	0.000
N2	0.000	0.589	0.000
C3	-0.560	-0.483	0.000
O4	-1.236	-1.458	0.000
H5	1.311	2.204	0.000
H6	1.902	0.784	0.893
H7	1.902	0.784	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4526	2.4918	3.6488	1.0935	1.0971	1.0971
N2	1.4526		1.2090	2.3907	2.0801	2.1102	2.1102
C3	2.4918	1.2090		1.1863	3.2738	2.9091	2.9091
O4	3.6488	2.3907	1.1863		4.4601	3.9583	3.9583
H5	1.0935	2.0801	3.2738	4.4601		1.7786	1.7786
H6	1.0971	2.1102	2.9091	3.9583	1.7786		1.7868
H7	1.0971	2.1102	2.9091	3.9583	1.7786	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.666	N2	C1	H5	108.743
N2	C1	H6	110.943	N2	C1	H7	110.943
N2	C3	O4	172.855	H5	C1	H6	108.558
H5	C1	H7	108.558	H6	C1	H7	109.032

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/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	-0.374
2	N	0.099
3	C	-0.130
4	O	-0.328
5	H	0.250
6	H	0.242
7	H	0.242

	x	y	z	Total
	2.487	1.569	0.000	2.941
CHELPG
AIM
ESP

	x	y	z
x	6.028	2.020	0.000
y	2.020	6.656	0.000
z	0.000	0.000	4.130

<r²>	84.850
(<r²>)^1/2	9.211

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)