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	hartrees
Energy at 0K	-208.074732
Energy at 298.15K
HF Energy	-208.074732
Nuclear repulsion energy	104.120112

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'	3117	3015	13.34	73.55	0.61	0.76
2	A'	3031	2932	45.71	222.65	0.02	0.03
3	A'	2362	2286	1131.25	2.24	0.03	0.05
4	A'	1514	1465	0.16	8.22	0.12	0.22
5	A'	1484	1436	15.26	14.37	0.42	0.59
6	A'	1455	1408	31.04	19.07	0.20	0.33
7	A'	1156	1119	18.59	0.67	0.75	0.86
8	A'	870	842	29.52	8.33	0.11	0.20
9	A'	643	622	29.73	0.60	0.47	0.64
10	A'	169	164	17.26	2.19	0.63	0.77
11	A"	3087	2987	18.02	72.60	0.75	0.86
12	A"	1507	1458	6.93	7.29	0.75	0.86
13	A"	1132	1095	0.09	0.24	0.75	0.86
14	A"	598	578	21.28	0.60	0.75	0.86
15	A"	44	43	1.83	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	1.131	0.000
N2	0.000	0.571	0.000
C3	-0.554	-0.489	0.000
O4	-1.206	-1.464	0.000
H5	1.252	2.216	0.000
H6	1.879	0.822	0.888
H7	1.879	0.822	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4397	2.4816	3.6259	1.0872	1.0905	1.0905
N2	1.4397		1.1959	2.3658	2.0668	2.0933	2.0933
C3	2.4816	1.1959		1.1733	3.2519	2.9023	2.9023
O4	3.6259	2.3658	1.1733		4.4252	3.9407	3.9407
H5	1.0872	2.0668	3.2519	4.4252		1.7675	1.7675
H6	1.0905	2.0933	2.9023	3.9407	1.7675		1.7755
H7	1.0905	2.0933	2.9023	3.9407	1.7675	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.451	N2	C1	H5	108.962
N2	C1	H6	110.895	N2	C1	H7	110.895
N2	C3	O4	173.804	H5	C1	H6	108.518
H5	C1	H7	108.518	H6	C1	H7	108.990

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/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	-0.421
2	N	0.110
3	C	-0.161
4	O	-0.338
5	H	0.272
6	H	0.269
7	H	0.269

	x	y	z	Total
	2.513	1.673	0.000	3.019
CHELPG
AIM
ESP

	x	y	z
x	5.660	1.903	0.000
y	1.903	6.412	0.000
z	0.000	0.000	3.954

<r²>	83.782
(<r²>)^1/2	9.153

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)