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	hartrees
Energy at 0K	-208.077421
Energy at 298.15K
HF Energy	-208.077421
Nuclear repulsion energy	103.937912

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'	3120	3120	14.71	72.70	0.63	0.77
2	A'	3029	3029	47.50	223.12	0.01	0.03
3	A'	2346	2346	1030.80	1.43	0.06	0.11
4	A'	1512	1512	1.93	4.34	0.34	0.51
5	A'	1482	1482	14.79	11.33	0.36	0.53
6	A'	1449	1449	32.14	24.05	0.19	0.31
7	A'	1156	1156	20.08	0.72	0.75	0.86
8	A'	868	868	29.29	9.18	0.11	0.20
9	A'	637	637	25.76	0.64	0.44	0.61
10	A'	175	175	16.57	2.24	0.61	0.76
11	A"	3090	3090	20.30	73.07	0.75	0.86
12	A"	1516	1516	5.95	7.38	0.75	0.86
13	A"	1129	1129	0.17	0.32	0.75	0.86
14	A"	585	585	17.76	0.59	0.75	0.86
15	A"	47	47	1.81	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	1.104	0.000
N2	0.000	0.584	0.000
C3	-0.557	-0.480	0.000
O4	-1.226	-1.447	0.000
H5	1.297	2.191	0.000
H6	1.887	0.777	0.890
H7	1.887	0.777	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4433	2.4765	3.6230	1.0884	1.0918	1.0918
N2	1.4433		1.2010	2.3727	2.0656	2.0953	2.0953
C3	2.4765	1.2010		1.1761	3.2520	2.8889	2.8889
O4	3.6230	2.3727	1.1761		4.4281	3.9277	3.9277
H5	1.0884	2.0656	3.2520	4.4281		1.7726	1.7726
H6	1.0918	2.0953	2.8889	3.9277	1.7726		1.7804
H7	1.0918	2.0953	2.8889	3.9277	1.7726	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.772	N2	C1	H5	108.538
N2	C1	H6	110.717	N2	C1	H7	110.717
N2	C3	O4	173.032	H5	C1	H6	108.786
H5	C1	H7	108.786	H6	C1	H7	109.249

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/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	-0.129
2	N	-0.178
3	C	0.204
4	O	-0.885
5	H	0.211
6	H	0.388
7	H	0.388

	x	y	z	Total
	2.495	1.547	0.000	2.936
CHELPG
AIM
ESP

	x	y	z
x	5.746	1.910	0.000
y	1.910	6.377	0.000
z	0.000	0.000	3.975

<r²>	83.594
(<r²>)^1/2	9.143

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)