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	hartrees
Energy at 0K	-207.957547
Energy at 298.15K
HF Energy	-207.957547
Nuclear repulsion energy	104.300997

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'	3166	3166	11.70	77.44	0.65	0.79
2	A'	3071	3071	35.90	163.27	0.01	0.02
3	A'	2439	2439	1221.18	2.38	0.05	0.09
4	A'	1558	1558	2.62	12.93	0.17	0.29
5	A'	1501	1501	11.33	16.38	0.66	0.80
6	A'	1467	1467	31.55	14.63	0.48	0.65
7	A'	1160	1160	16.25	2.19	0.61	0.76
8	A'	899	899	34.10	8.25	0.20	0.34
9	A'	653	653	35.56	0.33	0.66	0.79
10	A'	149	149	19.28	1.54	0.71	0.83
11	A"	3139	3139	15.71	67.87	0.75	0.86
12	A"	1519	1519	7.91	13.29	0.75	0.86
13	A"	1138	1138	0.01	1.79	0.75	0.86
14	A"	619	619	32.41	0.68	0.75	0.86
15	A"	73	73	2.94	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	1.151	0.000
N2	0.000	0.561	0.000
C3	-0.550	-0.497	0.000
O4	-1.191	-1.473	0.000
H5	1.212	2.234	0.000
H6	1.870	0.851	0.889
H7	1.870	0.851	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4388	2.4872	3.6265	1.0880	1.0912	1.0912
N2	1.4388		1.1933	2.3575	2.0653	2.0904	2.0904
C3	2.4872	1.1933		1.1673	3.2504	2.9094	2.9094
O4	3.6265	2.3575	1.1673		4.4176	3.9445	3.9445
H5	1.0880	2.0653	3.2504	4.4176		1.7707	1.7707
H6	1.0912	2.0904	2.9094	3.9445	1.7707		1.7786
H7	1.0912	2.0904	2.9094	3.9445	1.7707	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.629	N2	C1	H5	108.852
N2	C1	H6	110.686	N2	C1	H7	110.686
N2	C3	O4	174.175	H5	C1	H6	108.697
H5	C1	H7	108.697	H6	C1	H7	109.175

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: M06-2X/6-311G**

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	-0.230
2	N	-0.463
3	C	0.556
4	O	-0.330
5	H	0.158
6	H	0.154
7	H	0.154

	x	y	z	Total
	2.612	1.671	0.000	3.101
CHELPG
AIM
ESP

	x	y	z
x	4.414	1.852	0.000
y	1.852	5.468	0.000
z	0.000	0.000	2.911

<r²>	83.467
(<r²>)^1/2	9.136

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)