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	hartrees
Energy at 0K	-207.917403
Energy at 298.15K
HF Energy	-207.917403
Nuclear repulsion energy	104.004793

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'	3174	3174	11.76	91.66	0.66	0.80
2	A'	3068	3068	39.45	174.05	0.01	0.02
3	A'	2425	2425	1143.16	1.76	0.02	0.03
4	A'	1548	1548	4.60	12.73	0.18	0.31
5	A'	1471	1471	8.09	18.65	0.65	0.79
6	A'	1442	1442	40.25	13.73	0.46	0.63
7	A'	1147	1147	17.60	1.64	0.53	0.69
8	A'	917	917	32.56	8.44	0.21	0.34
9	A'	654	654	31.03	0.36	0.74	0.85
10	A'	161	161	18.40	1.67	0.64	0.78
11	A"	3145	3145	15.91	80.73	0.75	0.86
12	A"	1486	1486	6.88	17.01	0.75	0.86
13	A"	1117	1117	0.00	1.61	0.75	0.86
14	A"	607	607	26.17	0.65	0.75	0.86
15	A"	45	45	2.08	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	1.079	0.000
N2	0.000	0.593	0.000
C3	-0.567	-0.469	0.000
O4	-1.232	-1.433	0.000
H5	1.338	2.175	0.000
H6	1.896	0.740	0.895
H7	1.896	0.740	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4398	2.4680	3.6069	1.0958	1.0991	1.0991
N2	1.4398		1.2038	2.3717	2.0721	2.1013	2.1013
C3	2.4680	1.2038		1.1718	3.2588	2.8854	2.8854
O4	3.6069	2.3717	1.1718		4.4304	3.9127	3.9127
H5	1.0958	2.0721	3.2588	4.4304		1.7808	1.7808
H6	1.0991	2.1013	2.8854	3.9127	1.7808		1.7896
H7	1.0991	2.1013	2.8854	3.9127	1.7808	1.7896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.831	N2	C1	H5	108.853
N2	C1	H6	111.009	N2	C1	H7	111.009
N2	C3	O4	173.456	H5	C1	H6	108.449
H5	C1	H7	108.449	H6	C1	H7	109.001

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	0.038
2	N	-0.302
3	C	0.269
4	O	-0.199
5	H	0.066
6	H	0.064
7	H	0.064

	x	y	z	Total
	2.467	1.380	0.000	2.827
CHELPG
AIM
ESP

	x	y	z
x	4.521	1.858	0.000
y	1.858	5.235	0.000
z	0.000	0.000	2.869

<r²>	83.048
(<r²>)^1/2	9.113

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)