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	hartrees
Energy at 0K	-207.929909
Energy at 298.15K
HF Energy	-207.929909
Nuclear repulsion energy	103.946547

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'	3162	3012	13.42	86.93	0.67	0.81
2	A'	3050	2906	46.22	169.24	0.01	0.02
3	A'	2415	2300	1032.90	1.51	0.02	0.04
4	A'	1532	1459	4.93	11.38	0.17	0.29
5	A'	1473	1403	8.35	19.48	0.62	0.77
6	A'	1449	1380	39.63	13.60	0.46	0.63
7	A'	1152	1097	15.98	1.66	0.54	0.70
8	A'	917	873	31.24	8.34	0.20	0.34
9	A'	651	621	28.75	0.41	0.74	0.85
10	A'	178	169	16.58	1.70	0.63	0.77
11	A"	3134	2985	18.84	77.13	0.75	0.86
12	A"	1489	1418	6.69	16.85	0.75	0.86
13	A"	1122	1069	0.00	1.56	0.75	0.86
14	A"	598	570	25.27	0.66	0.75	0.86
15	A"	57	55	1.95	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	1.062	0.000
N2	0.000	0.601	0.000
C3	-0.569	-0.462	0.000
O4	-1.242	-1.424	0.000
H5	1.368	2.159	0.000
H6	1.901	0.713	0.895
H7	1.901	0.713	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4396	2.4616	3.6010	1.0973	1.1007	1.1007
N2	1.4396		1.2060	2.3752	2.0731	2.1042	2.1042
C3	2.4616	1.2060		1.1735	3.2592	2.8785	2.8785
O4	3.6010	2.3752	1.1735		4.4324	3.9046	3.9046
H5	1.0973	2.0731	3.2592	4.4324		1.7822	1.7822
H6	1.1007	2.1042	2.8785	3.9046	1.7822		1.7908
H7	1.1007	2.1042	2.8785	3.9046	1.7822	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.839	N2	C1	H5	108.863
N2	C1	H6	111.159	N2	C1	H7	111.159
N2	C3	O4	173.201	H5	C1	H6	108.349
H5	C1	H7	108.349	H6	C1	H7	108.880

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	0.032
2	N	-0.301
3	C	0.261
4	O	-0.188
5	H	0.068
6	H	0.064
7	H	0.064

	x	y	z	Total
	2.431	1.297	0.000	2.756
CHELPG
AIM
ESP

	x	y	z
x	4.533	1.837	0.000
y	1.837	5.191	0.000
z	0.000	0.000	2.874

<r²>	82.893
(<r²>)^1/2	9.105

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)