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	hartrees
Energy at 0K	-207.783053
Energy at 298.15K
HF Energy	-207.783053
Nuclear repulsion energy	103.018601

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'	3065	3065	12.37	77.89	0.65	0.79
2	A'	2963	2963	52.89	252.78	0.02	0.04
3	A'	2305	2305	881.82	1.55	0.08	0.15
4	A'	1453	1453	1.65	16.04	0.12	0.22
5	A'	1412	1412	12.31	14.33	0.47	0.64
6	A'	1380	1380	26.33	16.38	0.24	0.39
7	A'	1105	1105	16.18	0.63	0.75	0.86
8	A'	870	870	23.11	8.60	0.11	0.20
9	A'	610	610	21.20	0.94	0.41	0.58
10	A'	185	185	15.58	3.04	0.57	0.73
11	A"	3035	3035	18.58	82.92	0.75	0.86
12	A"	1431	1431	6.74	8.16	0.75	0.86
13	A"	1078	1078	0.00	0.30	0.75	0.86
14	A"	552	552	13.88	0.57	0.75	0.86
15	A"	70	70	1.59	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	1.098	0.000
N2	0.000	0.602	0.000
C3	-0.557	-0.481	0.000
O4	-1.241	-1.455	0.000
H5	1.329	2.200	0.000
H6	1.904	0.761	0.900
H7	1.904	0.761	-0.900

	C1	N2	C3	O4	H5	H6	H7
C1		1.4443	2.4809	3.6421	1.1026	1.1061	1.1061
N2	1.4443		1.2175	2.4020	2.0790	2.1118	2.1118
C3	2.4809	1.2175		1.1901	3.2783	2.8999	2.8999
O4	3.6421	2.4020	1.1901		4.4685	3.9512	3.9512
H5	1.1026	2.0790	3.2783	4.4685		1.7921	1.7921
H6	1.1061	2.1118	2.8999	3.9512	1.7921		1.8005
H7	1.1061	2.1118	2.8999	3.9512	1.7921	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.344	N2	C1	H5	108.687
N2	C1	H6	111.098	N2	C1	H7	111.098
N2	C3	O4	172.153	H5	C1	H6	108.460
H5	C1	H7	108.460	H6	C1	H7	108.964

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/daug-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	1.455
2	N	0.270
3	C	-0.172
4	O	-0.863
5	H	-0.269
6	H	-0.211
7	H	-0.211

	x	y	z	Total
	2.433	1.468	0.000	2.842
CHELPG
AIM
ESP

	x	y	z
x	6.086	2.026	0.000
y	2.026	6.692	0.000
z	0.000	0.000	4.176

<r²>	84.715
(<r²>)^1/2	9.204

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)