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	hartrees
Energy at 0K	-206.820823
Energy at 298.15K
HF Energy	-206.820823
Nuclear repulsion energy	105.011488

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'	3297	3002	21.16	65.16	0.63	0.77
2	A'	3193	2908	50.47	179.49	0.01	0.02
3	A'	2464	2243	1729.82	3.20	0.03	0.07
4	A'	1619	1474	2.08	5.83	0.09	0.16
5	A'	1582	1441	12.46	9.93	0.47	0.64
6	A'	1553	1414	54.12	6.12	0.15	0.27
7	A'	1237	1126	30.57	0.75	0.68	0.81
8	A'	939	855	46.21	11.75	0.12	0.21
9	A'	740	674	50.85	0.63	0.32	0.49
10	A'	164	149	23.27	1.24	0.70	0.82
11	A"	3266	2974	27.25	59.41	0.75	0.86
12	A"	1606	1462	6.76	6.02	0.75	0.86
13	A"	1214	1106	0.84	0.32	0.75	0.86
14	A"	698	635	42.08	0.76	0.75	0.86
15	A"	24	22	1.93	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	1.017	0.000
N2	0.000	0.596	0.000
C3	-0.589	-0.436	0.000
O4	-1.248	-1.383	0.000
H5	1.412	2.101	0.000
H6	1.897	0.652	0.888
H7	1.897	0.652	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4472	2.4506	3.5622	1.0846	1.0883	1.0883
N2	1.4472		1.1882	2.3396	2.0639	2.0951	2.0951
C3	2.4506	1.1882		1.1537	3.2313	2.8547	2.8547
O4	3.5622	2.3396	1.1537		4.3835	3.8492	3.8492
H5	1.0846	2.0639	3.2313	4.3835		1.7676	1.7676
H6	1.0883	2.0951	2.8547	3.8492	1.7676		1.7764
H7	1.0883	2.0951	2.8547	3.8492	1.7676	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.601	N2	C1	H5	108.360
N2	C1	H6	110.642	N2	C1	H7	110.642
N2	C3	O4	174.859	H5	C1	H6	108.874
H5	C1	H7	108.874	H6	C1	H7	109.404

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/aug-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	0.837
2	N	-0.338
3	C	0.203
4	O	-0.427
5	H	-0.161
6	H	-0.057
7	H	-0.057

	x	y	z	Total
	2.722	1.413	0.000	3.067
CHELPG
AIM
ESP

	x	y	z
x	5.222	1.650	0.000
y	1.650	5.652	0.000
z	0.000	0.000	3.643

<r²>	82.043
(<r²>)^1/2	9.058

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)