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	hartrees
Energy at 0K	-207.933655
Energy at 298.15K
HF Energy	-207.933655
Nuclear repulsion energy	103.996280

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'	3172	3172	10.11	70.95	0.66	0.79
2	A'	3073	3073	39.90	218.00	0.01	0.02
3	A'	2398	2398	1275.15	2.35	0.02	0.05
4	A'	1538	1538	2.92	17.01	0.14	0.24
5	A'	1471	1471	12.00	9.48	0.56	0.71
6	A'	1435	1435	29.31	7.51	0.25	0.40
7	A'	1145	1145	19.62	0.60	0.72	0.84
8	A'	906	906	29.37	10.02	0.11	0.20
9	A'	656	656	32.46	0.58	0.39	0.56
10	A'	160	160	19.61	1.92	0.62	0.77
11	A"	3147	3147	13.69	67.33	0.75	0.86
12	A"	1489	1489	8.20	6.62	0.75	0.86
13	A"	1123	1123	0.05	0.29	0.75	0.86
14	A"	613	613	23.42	0.58	0.75	0.86
15	A"	64	64	1.81	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	1.095	0.000
N2	0.000	0.587	0.000
C3	-0.563	-0.475	0.000
O4	-1.225	-1.443	0.000
H5	1.310	2.187	0.000
H6	1.887	0.761	0.894
H7	1.887	0.761	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4424	2.4749	3.6159	1.0923	1.0953	1.0953
N2	1.4424		1.2017	2.3709	2.0682	2.0955	2.0955
C3	2.4749	1.2017		1.1729	3.2549	2.8863	2.8863
O4	3.6159	2.3709	1.1729		4.4278	3.9171	3.9171
H5	1.0923	2.0682	3.2549	4.4278		1.7793	1.7793
H6	1.0953	2.0955	2.8863	3.9171	1.7793		1.7873
H7	1.0953	2.0955	2.8863	3.9171	1.7793	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.601	N2	C1	H5	108.571
N2	C1	H6	110.581	N2	C1	H7	110.581
N2	C3	O4	173.584	H5	C1	H6	108.851
H5	C1	H7	108.851	H6	C1	H7	109.362

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	1.828
2	N	0.576
3	C	-0.650
4	O	-0.894
5	H	-0.315
6	H	-0.272
7	H	-0.272

	x	y	z	Total
	2.579	1.571	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	5.606	1.866	0.000
y	1.866	6.286	0.000
z	0.000	0.000	3.916

<r²>	83.538
(<r²>)^1/2	9.140

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)