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	hartrees
Energy at 0K	-207.919641
Energy at 298.15K
HF Energy	-207.666664
Nuclear repulsion energy	103.968051

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'	3155	3155	11.44	67.14	0.64	0.78
2	A'	3060	3060	45.07	211.59	0.01	0.02
3	A'	2341	2341	1023.77	1.08	0.08	0.15
4	A'	1518	1518	3.58	3.92	0.46	0.63
5	A'	1482	1482	18.37	8.28	0.38	0.55
6	A'	1457	1457	27.63	27.54	0.18	0.31
7	A'	1165	1165	19.73	0.67	0.75	0.86
8	A'	875	875	27.81	12.81	0.12	0.21
9	A'	641	641	27.30	0.57	0.47	0.64
10	A'	176	176	17.73	2.08	0.63	0.78
11	A"	3127	3127	15.77	64.99	0.75	0.86
12	A"	1523	1523	6.88	6.80	0.75	0.86
13	A"	1141	1141	0.15	0.26	0.75	0.86
14	A"	590	590	18.52	0.55	0.75	0.86
15	A"	46	46	1.75	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	1.092	0.000
N2	0.000	0.590	0.000
C3	-0.562	-0.473	0.000
O4	-1.230	-1.442	0.000
H5	1.321	2.177	0.000
H6	1.888	0.758	0.887
H7	1.888	0.758	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4429	2.4727	3.6180	1.0852	1.0884	1.0884
N2	1.4429		1.2020	2.3748	2.0649	2.0928	2.0928
C3	2.4727	1.2020		1.1770	3.2505	2.8820	2.8820
O4	3.6180	2.3748	1.1770		4.4273	3.9180	3.9180
H5	1.0852	2.0649	3.2505	4.4273		1.7663	1.7663
H6	1.0884	2.0928	2.8820	3.9180	1.7663		1.7740
H7	1.0884	2.0928	2.8820	3.9180	1.7663	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.254	N2	C1	H5	108.702
N2	C1	H6	110.762	N2	C1	H7	110.762
N2	C3	O4	173.301	H5	C1	H6	108.700
H5	C1	H7	108.700	H6	C1	H7	109.163

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP/daug-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	-0.952
2	N	-0.170
3	C	0.025
4	O	-0.791
5	H	0.586
6	H	0.651
7	H	0.651

	x	y	z	Total
	2.544	1.557	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	5.717	1.925	0.001
y	1.925	6.434	0.000
z	0.001	0.000	3.964

<r²>	83.628
(<r²>)^1/2	9.145

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)