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	hartrees
Energy at 0K	-207.944184
Energy at 298.15K
HF Energy	-207.944184
Nuclear repulsion energy	103.938400

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'	3162	3027	13.06	65.64	0.65	0.79
2	A'	3054	2924	47.10	202.09	0.01	0.02
3	A'	2384	2282	1167.58	2.14	0.06	0.11
4	A'	1520	1455	3.00	14.18	0.14	0.24
5	A'	1470	1408	11.35	11.04	0.49	0.66
6	A'	1443	1382	30.36	7.48	0.24	0.38
7	A'	1149	1100	18.55	0.63	0.69	0.81
8	A'	908	869	27.98	10.38	0.11	0.20
9	A'	657	629	29.78	0.61	0.45	0.62
10	A'	178	171	17.88	2.10	0.65	0.78
11	A"	3134	3000	17.70	62.92	0.75	0.86
12	A"	1489	1425	7.90	6.35	0.75	0.86
13	A"	1126	1077	0.06	0.25	0.75	0.86
14	A"	605	579	22.40	0.60	0.75	0.86
15	A"	66	63	1.72	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	1.066	0.000
N2	0.000	0.599	0.000
C3	-0.569	-0.463	0.000
O4	-1.240	-1.426	0.000
H5	1.359	2.161	0.000
H6	1.896	0.717	0.895
H7	1.896	0.717	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4424	2.4652	3.6055	1.0945	1.0980	1.0980
N2	1.4424		1.2045	2.3749	2.0701	2.1002	2.1002
C3	2.4652	1.2045		1.1744	3.2556	2.8761	2.8761
O4	3.6055	2.3749	1.1744		4.4298	3.9033	3.9033
H5	1.0945	2.0701	3.2556	4.4298		1.7815	1.7815
H6	1.0980	2.1002	2.8761	3.9033	1.7815		1.7900
H7	1.0980	2.1002	2.8761	3.9033	1.7815	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.111	N2	C1	H5	108.601
N2	C1	H6	110.802	N2	C1	H7	110.802
N2	C3	O4	173.346	H5	C1	H6	108.689
H5	C1	H7	108.689	H6	C1	H7	109.204

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	0.793
2	N	-0.105
3	C	0.061
4	O	-0.327
5	H	-0.220
6	H	-0.101
7	H	-0.101

	x	y	z	Total
	2.564	1.460	0.000	2.951
CHELPG
AIM
ESP

	x	y	z
x	5.623	1.872	0.000
y	1.872	6.246	0.000
z	0.000	0.000	3.891

<r²>	83.308
(<r²>)^1/2	9.127

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)