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	hartrees
Energy at 0K	-207.781960
Energy at 298.15K
HF Energy	-207.781960
Nuclear repulsion energy	102.996718

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'	3070	3052	11.81	77.15	0.64	0.78
2	A'	2966	2948	51.34	244.12	0.02	0.04
3	A'	2304	2290	884.81	2.10	0.10	0.18
4	A'	1452	1443	1.56	15.48	0.13	0.24
5	A'	1409	1401	12.03	14.29	0.48	0.65
6	A'	1380	1372	26.56	16.12	0.24	0.38
7	A'	1103	1096	16.33	0.60	0.72	0.84
8	A'	870	865	23.17	8.70	0.11	0.20
9	A'	611	607	21.41	0.84	0.48	0.65
10	A'	184	183	15.60	3.11	0.60	0.75
11	A"	3037	3019	17.90	82.05	0.75	0.86
12	A"	1427	1418	6.91	8.04	0.75	0.86
13	A"	1077	1071	0.00	0.28	0.75	0.86
14	A"	551	547	14.10	0.56	0.75	0.86
15	A"	63	63	1.60	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	1.098	0.000
N2	0.000	0.602	0.000
C3	-0.558	-0.481	0.000
O4	-1.241	-1.455	0.000
H5	1.329	2.201	0.000
H6	1.904	0.761	0.901
H7	1.904	0.761	-0.901

	C1	N2	C3	O4	H5	H6	H7
C1		1.4446	2.4815	3.6428	1.1030	1.1068	1.1068
N2	1.4446		1.2175	2.4025	2.0793	2.1124	2.1124
C3	2.4815	1.2175		1.1905	3.2787	2.9007	2.9007
O4	3.6428	2.4025	1.1905		4.4692	3.9519	3.9519
H5	1.1030	2.0793	3.2787	4.4692		1.7930	1.7930
H6	1.1068	2.1124	2.9007	3.9519	1.7930		1.8020
H7	1.1068	2.1124	2.9007	3.9519	1.7930	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.374	N2	C1	H5	108.672
N2	C1	H6	111.082	N2	C1	H7	111.082
N2	C3	O4	172.222	H5	C1	H6	108.470
H5	C1	H7	108.470	H6	C1	H7	108.991

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/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	0.902
2	N	-0.098
3	C	0.090
4	O	-0.320
5	H	-0.279
6	H	-0.148
7	H	-0.148

	x	y	z	Total
	2.444	1.480	0.000	2.857
CHELPG
AIM
ESP

	x	y	z
x	6.007	2.054	0.000
y	2.054	6.622	0.000
z	0.000	0.000	4.071

<r²>	84.753
(<r²>)^1/2	9.206

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)