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	hartrees
Energy at 0K	-207.948164
Energy at 298.15K
HF Energy	-207.948164
Nuclear repulsion energy	103.699539

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'	3070	3070	16.96	76.72	0.62	0.77
2	A'	2977	2977	55.04	237.31	0.02	0.04
3	A'	2310	2310	935.60	1.51	0.10	0.17
4	A'	1475	1475	1.15	4.66	0.24	0.39
5	A'	1446	1446	15.52	11.31	0.41	0.58
6	A'	1415	1415	30.19	28.03	0.19	0.31
7	A'	1132	1132	16.86	0.75	0.74	0.85
8	A'	853	853	28.23	8.29	0.11	0.20
9	A'	624	624	23.09	0.83	0.41	0.58
10	A'	180	180	15.10	2.66	0.59	0.74
11	A"	3037	3037	23.41	79.28	0.75	0.86
12	A"	1476	1476	5.93	7.68	0.75	0.86
13	A"	1106	1106	0.04	0.29	0.75	0.86
14	A"	568	568	15.84	0.59	0.75	0.86
15	A"	54	54	1.56	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.084	0.000
N2	0.000	0.595	0.000
C3	-0.563	-0.471	0.000
O4	-1.239	-1.438	0.000
H5	1.341	2.175	0.000
H6	1.898	0.744	0.892
H7	1.898	0.744	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4450	2.4730	3.6215	1.0917	1.0953	1.0953
N2	1.4450		1.2058	2.3811	2.0725	2.1019	2.1019
C3	2.4730	1.2058		1.1799	3.2603	2.8857	2.8857
O4	3.6215	2.3811	1.1799		4.4401	3.9239	3.9239
H5	1.0917	2.0725	3.2603	4.4401		1.7758	1.7758
H6	1.0953	2.1019	2.8857	3.9239	1.7758		1.7835
H7	1.0953	2.1019	2.8857	3.9239	1.7758	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.608	N2	C1	H5	108.779
N2	C1	H6	110.925	N2	C1	H7	110.925
N2	C3	O4	172.887	H5	C1	H6	108.574
H5	C1	H7	108.574	H6	C1	H7	109.001

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/daug-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	-0.376
2	N	-0.148
3	C	0.136
4	O	-0.849
5	H	0.304
6	H	0.466
7	H	0.466

	x	y	z	Total
	2.439	1.461	0.000	2.843
CHELPG
AIM
ESP

	x	y	z
x	5.953	1.949	0.000
y	1.949	6.487	0.000
z	0.000	0.000	4.086

<r²>	83.749
(<r²>)^1/2	9.151

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)