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	hartrees
Energy at 0K	-207.981775
Energy at 298.15K
HF Energy	-207.981775
Nuclear repulsion energy	104.395510

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'	3163	3021	10.39	71.78	0.65	0.79
2	A'	3072	2934	35.36	179.91	0.01	0.02
3	A'	2423	2314	1258.92	2.95	0.03	0.06
4	A'	1552	1482	2.05	13.84	0.16	0.28
5	A'	1500	1432	10.15	13.84	0.61	0.76
6	A'	1464	1398	35.33	11.72	0.35	0.52
7	A'	1161	1109	18.09	1.26	0.66	0.80
8	A'	896	856	31.46	8.39	0.16	0.28
9	A'	655	626	34.95	0.30	0.75	0.86
10	A'	149	142	18.97	1.57	0.67	0.80
11	A"	3139	2998	13.24	64.87	0.75	0.86
12	A"	1517	1449	6.69	10.35	0.75	0.86
13	A"	1139	1088	0.07	0.93	0.75	0.86
14	A"	619	591	28.08	0.55	0.75	0.86
15	A"	60	57	2.25	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	1.153	0.000
N2	0.000	0.560	0.000
C3	-0.548	-0.497	0.000
O4	-1.187	-1.475	0.000
H5	1.206	2.234	0.000
H6	1.866	0.855	0.887
H7	1.866	0.855	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4364	2.4839	3.6242	1.0862	1.0891	1.0891
N2	1.4364		1.1913	2.3564	2.0629	2.0868	2.0868
C3	2.4839	1.1913		1.1681	3.2462	2.9057	2.9057
O4	3.6242	2.3564	1.1681		4.4143	3.9420	3.9420
H5	1.0862	2.0629	3.2462	4.4143		1.7672	1.7672
H6	1.0891	2.0868	2.9057	3.9420	1.7672		1.7746
H7	1.0891	2.0868	2.9057	3.9420	1.7672	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.748	N2	C1	H5	108.941
N2	C1	H6	110.695	N2	C1	H7	110.695
N2	C3	O4	174.204	H5	C1	H6	108.669
H5	C1	H7	108.669	H6	C1	H7	109.122

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/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	-0.159
2	N	-0.196
3	C	0.311
4	O	-0.299
5	H	0.118
6	H	0.113
7	H	0.113

	x	y	z	Total
	2.550	1.742	0.000	3.089
CHELPG
AIM
ESP

	x	y	z
x	4.908	1.843	0.000
y	1.843	5.816	0.000
z	0.000	0.000	3.357

<r²>	83.413
(<r²>)^1/2	9.133

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)