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	hartrees
Energy at 0K	-208.000530
Energy at 298.15K
HF Energy	-208.000530
Nuclear repulsion energy	103.606584

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'	3124	3030	16.64	92.11	0.64	0.78
2	A'	3024	2933	50.29	178.78	0.02	0.03
3	A'	2374	2303	934.06	1.50	0.01	0.02
4	A'	1502	1457	2.28	8.18	0.15	0.25
5	A'	1458	1414	8.81	22.25	0.59	0.74
6	A'	1437	1394	46.60	19.95	0.39	0.56
7	A'	1143	1108	16.61	1.72	0.55	0.71
8	A'	891	864	31.12	7.57	0.21	0.35
9	A'	636	617	25.58	0.48	0.75	0.86
10	A'	180	175	15.51	1.95	0.61	0.76
11	A"	3091	2998	23.03	84.58	0.75	0.86
12	A"	1476	1432	5.40	18.30	0.75	0.86
13	A"	1111	1078	0.00	1.84	0.75	0.86
14	A"	579	562	20.92	0.64	0.75	0.86
15	A"	41	40	1.74	0.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	1.071	0.000
N2	0.000	0.601	0.000
C3	-0.567	-0.467	0.000
O4	-1.245	-1.432	0.000
H5	1.363	2.170	0.000
H6	1.908	0.727	0.896
H7	1.908	0.727	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4431	2.4693	3.6155	1.0990	1.1027	1.1027
N2	1.4431		1.2094	2.3834	2.0787	2.1114	2.1114
C3	2.4693	1.2094		1.1787	3.2684	2.8906	2.8906
O4	3.6155	2.3834	1.1787		4.4470	3.9248	3.9248
H5	1.0990	2.0787	3.2684	4.4470		1.7832	1.7832
H6	1.1027	2.1114	2.8906	3.9248	1.7832		1.7921
H7	1.1027	2.1114	2.8906	3.9248	1.7832	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.985	N2	C1	H5	108.964
N2	C1	H6	111.364	N2	C1	H7	111.364
N2	C3	O4	172.861	H5	C1	H6	108.174
H5	C1	H7	108.174	H6	C1	H7	108.697

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYPultrafine/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	0.075
2	N	-0.250
3	C	0.205
4	O	-0.167
5	H	0.047
6	H	0.045
7	H	0.045

	x	y	z	Total
	2.362	1.310	0.000	2.701
CHELPG
AIM
ESP

	x	y	z
x	4.648	1.895	0.000
y	1.895	5.258	0.000
z	0.000	0.000	2.901

<r²>	83.474
(<r²>)^1/2	9.136

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)