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	hartrees
Energy at 0K	-207.764655
Energy at 298.15K
HF Energy	-207.764655
Nuclear repulsion energy	103.007940

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'	3061	3043	13.97	94.75	0.65	0.79
2	A'	2956	2939	53.86	197.84	0.02	0.04
3	A'	2331	2317	750.52	1.55	0.02	0.03
4	A'	1461	1453	3.23	12.48	0.16	0.27
5	A'	1410	1402	8.04	24.10	0.59	0.74
6	A'	1387	1379	39.32	23.81	0.41	0.58
7	A'	1104	1098	14.13	1.57	0.50	0.66
8	A'	882	876	25.37	6.68	0.22	0.35
9	A'	607	604	18.95	0.62	0.75	0.86
10	A'	185	184	14.25	2.56	0.57	0.73
11	A"	3027	3009	20.46	91.09	0.75	0.86
12	A"	1425	1417	5.48	19.49	0.75	0.86
13	A"	1072	1065	0.19	1.91	0.75	0.86
14	A"	545	541	14.51	0.60	0.75	0.86
15	A"	50	49	1.65	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.085	0.000
N2	0.000	0.607	0.000
C3	-0.559	-0.478	0.000
O4	-1.248	-1.447	0.000
H5	1.353	2.191	0.000
H6	1.913	0.746	0.901
H7	1.913	0.746	-0.901

	C1	N2	C3	O4	H5	H6	H7
C1		1.4409	2.4739	3.6342	1.1067	1.1106	1.1106
N2	1.4409		1.2201	2.4034	2.0833	2.1188	2.1188
C3	2.4739	1.2201		1.1894	3.2829	2.9009	2.9009
O4	3.6342	2.4034	1.1894		4.4723	3.9507	3.9507
H5	1.1067	2.0833	3.2829	4.4723		1.7934	1.7934
H6	1.1106	2.1188	2.9009	3.9507	1.7934		1.8026
H7	1.1106	2.1188	2.9009	3.9507	1.7934	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.613	N2	C1	H5	109.015
N2	C1	H6	111.632	N2	C1	H7	111.632
N2	C3	O4	171.842	H5	C1	H6	107.963
H5	C1	H7	107.963	H6	C1	H7	108.501

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/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	0.024
2	N	-0.231
3	C	0.178
4	O	-0.144
5	H	0.058
6	H	0.057
7	H	0.057

	x	y	z	Total
	2.253	1.258	0.000	2.580
CHELPG
AIM
ESP

	x	y	z
x	4.831	1.988	0.000
y	1.988	5.439	0.000
z	0.000	0.000	2.974

<r²>	84.149
(<r²>)^1/2	9.173

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)