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	hartrees
Energy at 0K	-207.993044
Energy at 298.15K
HF Energy	-207.993044
Nuclear repulsion energy	104.485835

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'	3144	3144	12.33	66.85	0.65	0.79
2	A'	3048	3048	44.10	189.50	0.01	0.02
3	A'	2404	2404	1221.40	1.84	0.02	0.05
4	A'	1539	1539	2.12	14.86	0.14	0.25
5	A'	1497	1497	12.21	12.50	0.48	0.65
6	A'	1470	1470	29.99	8.36	0.26	0.41
7	A'	1163	1163	18.06	0.65	0.73	0.84
8	A'	899	899	28.20	9.46	0.10	0.19
9	A'	659	659	31.82	0.51	0.50	0.67
10	A'	166	166	18.15	1.96	0.66	0.80
11	A"	3118	3118	16.13	63.69	0.75	0.86
12	A"	1515	1515	8.35	6.94	0.75	0.86
13	A"	1140	1140	0.07	0.28	0.75	0.86
14	A"	616	616	24.21	0.52	0.75	0.86
15	A"	49	49	1.93	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	1.113	0.000
N2	0.000	0.574	0.000
C3	-0.558	-0.481	0.000
O4	-1.208	-1.450	0.000
H5	1.272	2.198	0.000
H6	1.878	0.795	0.888
H7	1.878	0.795	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4348	2.4704	3.6066	1.0872	1.0903	1.0903
N2	1.4348		1.1936	2.3573	2.0632	2.0886	2.0886
C3	2.4704	1.1936		1.1669	3.2447	2.8892	2.8892
O4	3.6066	2.3573	1.1669		4.4116	3.9177	3.9177
H5	1.0872	2.0632	3.2447	4.4116		1.7673	1.7673
H6	1.0903	2.0886	2.8892	3.9177	1.7673		1.7752
H7	1.0903	2.0886	2.8892	3.9177	1.7673	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.895	N2	C1	H5	109.009
N2	C1	H6	110.877	N2	C1	H7	110.877
N2	C3	O4	174.005	H5	C1	H6	108.509
H5	C1	H7	108.509	H6	C1	H7	108.997

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.025
2	N	-0.898
3	C	1.109
4	O	-0.623
5	H	0.139
6	H	0.149
7	H	0.149

	x	y	z	Total
	2.521	1.598	0.000	2.985
CHELPG
AIM
ESP

	x	y	z
x	5.441	1.861	0.000
y	1.861	6.229	0.000
z	0.000	0.000	3.805

<r²>	83.021
(<r²>)^1/2	9.112

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)