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	hartrees
Energy at 0K	-207.961098
Energy at 298.15K
HF Energy	-207.961098
Nuclear repulsion energy	103.801394

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'	3065	3065	18.41	79.84	0.62	0.76
2	A'	2973	2973	54.64	217.07	0.02	0.03
3	A'	2316	2316	900.13	1.68	0.04	0.07
4	A'	1477	1477	0.83	4.31	0.31	0.47
5	A'	1448	1448	15.10	11.27	0.52	0.68
6	A'	1418	1418	31.93	28.64	0.21	0.34
7	A'	1133	1133	16.33	1.08	0.72	0.84
8	A'	856	856	27.96	7.73	0.14	0.25
9	A'	626	626	23.42	0.56	0.63	0.78
10	A'	182	182	14.83	2.37	0.60	0.75
11	A"	3032	3032	24.77	79.43	0.75	0.86
12	A"	1477	1477	5.59	9.84	0.75	0.86
13	A"	1108	1108	0.01	0.67	0.75	0.86
14	A"	569	569	16.68	0.53	0.75	0.86
15	A"	51	51	1.57	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.081	0.000
N2	0.000	0.595	0.000
C3	-0.564	-0.470	0.000
O4	-1.239	-1.435	0.000
H5	1.344	2.172	0.000
H6	1.898	0.741	0.891
H7	1.898	0.741	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4435	2.4704	3.6169	1.0914	1.0950	1.0950
N2	1.4435		1.2051	2.3784	2.0719	2.1015	2.1015
C3	2.4704	1.2051		1.1780	3.2587	2.8843	2.8843
O4	3.6169	2.3784	1.1780		4.4366	3.9205	3.9205
H5	1.0914	2.0719	3.2587	4.4366		1.7744	1.7744
H6	1.0950	2.1015	2.8843	3.9205	1.7744		1.7820
H7	1.0950	2.1015	2.8843	3.9205	1.7744	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.553	N2	C1	H5	108.846
N2	C1	H6	111.016	N2	C1	H7	111.016
N2	C3	O4	172.885	H5	C1	H6	108.489
H5	C1	H7	108.489	H6	C1	H7	108.916

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/cc-pVQZ

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	-0.196
2	N	-0.325
3	C	0.447
4	O	-0.310
5	H	0.152
6	H	0.116
7	H	0.116

	x	y	z	Total
	2.412	1.432	0.000	2.805
CHELPG
AIM
ESP

	x	y	z
x	5.608	1.939	0.000
y	1.939	6.155	0.000
z	0.000	0.000	3.771

<r²>	83.526
(<r²>)^1/2	9.139

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)