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	hartrees
Energy at 0K	-207.994205
Energy at 298.15K
HF Energy	-207.994205
Nuclear repulsion energy	104.325387

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'	3129	3129	13.24	77.03	0.64	0.78
2	A'	3037	3037	44.88	200.96	0.01	0.03
3	A'	2397	2397	1077.52	2.50	0.01	0.01
4	A'	1526	1526	1.65	14.14	0.14	0.25
5	A'	1482	1482	11.14	16.18	0.55	0.71
6	A'	1454	1454	30.81	14.81	0.29	0.46
7	A'	1152	1152	16.81	1.34	0.68	0.81
8	A'	889	889	27.88	7.56	0.15	0.26
9	A'	645	645	29.11	0.44	0.75	0.86
10	A'	168	168	17.23	2.13	0.66	0.80
11	A"	3102	3102	17.68	72.72	0.75	0.86
12	A"	1499	1499	6.99	11.29	0.75	0.86
13	A"	1128	1128	0.01	0.95	0.75	0.86
14	A"	602	602	22.63	0.54	0.75	0.86
15	A"	41	41	2.03	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	1.144	0.000
N2	0.000	0.567	0.000
C3	-0.547	-0.495	0.000
O4	-1.192	-1.472	0.000
H5	1.222	2.229	0.000
H6	1.870	0.844	0.888
H7	1.870	0.844	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4305	2.4762	3.6194	1.0888	1.0919	1.0919
N2	1.4305		1.1952	2.3625	2.0624	2.0884	2.0884
C3	2.4762	1.1952		1.1708	3.2481	2.9023	2.9023
O4	3.6194	2.3625	1.1708		4.4188	3.9409	3.9409
H5	1.0888	2.0624	3.2481	4.4188		1.7679	1.7679
H6	1.0919	2.0884	2.9023	3.9409	1.7679		1.7758
H7	1.0919	2.0884	2.9023	3.9409	1.7679	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.976	N2	C1	H5	109.148
N2	C1	H6	111.067	N2	C1	H7	111.067
N2	C3	O4	173.771	H5	C1	H6	108.333
H5	C1	H7	108.333	H6	C1	H7	108.812

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/Def2TZVPP

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	-0.131
2	N	-0.184
3	C	0.219
4	O	-0.236
5	H	0.113
6	H	0.109
7	H	0.109

	x	y	z	Total
	2.456	1.646	0.000	2.957
CHELPG
AIM
ESP

	x	y	z
x	5.116	1.909	0.000
y	1.909	6.038	0.000
z	0.000	0.000	3.502

<r²>	83.319
(<r²>)^1/2	9.128

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)