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	hartrees
Energy at 0K	-207.947868
Energy at 298.15K
HF Energy	-207.947868
Nuclear repulsion energy	103.698450

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	3023	16.96	76.76	0.62	0.77
2	A'	2977	2932	55.02	236.48	0.02	0.04
3	A'	2311	2276	938.91	1.72	0.11	0.19
4	A'	1476	1453	1.07	4.61	0.24	0.38
5	A'	1446	1424	15.71	11.33	0.42	0.59
6	A'	1416	1394	30.15	28.13	0.19	0.31
7	A'	1132	1115	16.87	0.76	0.74	0.85
8	A'	853	840	28.34	8.33	0.11	0.20
9	A'	624	615	23.23	0.80	0.43	0.61
10	A'	180	177	15.12	2.69	0.60	0.75
11	A"	3037	2991	23.42	79.43	0.75	0.86
12	A"	1476	1454	5.93	7.72	0.75	0.86
13	A"	1106	1089	0.04	0.29	0.75	0.86
14	A"	568	559	15.97	0.57	0.75	0.86
15	A"	56	55	1.54	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.086	0.000
N2	0.000	0.594	0.000
C3	-0.563	-0.472	0.000
O4	-1.238	-1.439	0.000
H5	1.338	2.177	0.000
H6	1.897	0.747	0.892
H7	1.897	0.747	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4448	2.4735	3.6222	1.0917	1.0954	1.0954
N2	1.4448		1.2057	2.3811	2.0724	2.1018	2.1018
C3	2.4735	1.2057		1.1800	3.2603	2.8865	2.8865
O4	3.6222	2.3811	1.1800		4.4402	3.9251	3.9251
H5	1.0917	2.0724	3.2603	4.4402		1.7758	1.7758
H6	1.0954	2.1018	2.8865	3.9251	1.7758		1.7835
H7	1.0954	2.1018	2.8865	3.9251	1.7758	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.708	N2	C1	H5	108.778
N2	C1	H6	110.922	N2	C1	H7	110.922
N2	C3	O4	172.901	H5	C1	H6	108.576
H5	C1	H7	108.576	H6	C1	H7	109.004

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/aug-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	-0.194
2	N	0.110
3	C	-0.168
4	O	-0.320
5	H	0.191
6	H	0.191
7	H	0.191

	x	y	z	Total
	2.440	1.471	0.000	2.849
CHELPG
AIM
ESP

	x	y	z
x	5.934	1.958	0.000
y	1.958	6.476	0.000
z	0.000	0.000	4.059

<r²>	83.769
(<r²>)^1/2	9.153

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)