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	hartrees
Energy at 0K	-207.829479
Energy at 298.15K
HF Energy	-207.829479
Nuclear repulsion energy	103.536713

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'	3049	3049	12.22	77.63	0.63	0.77
2	A'	2959	2959	49.40	222.68	0.02	0.04
3	A'	2322	2322	921.63	1.60	0.05	0.10
4	A'	1470	1470	0.85	13.35	0.14	0.24
5	A'	1435	1435	13.22	16.14	0.44	0.61
6	A'	1405	1405	26.53	17.62	0.24	0.39
7	A'	1116	1116	15.77	0.68	0.75	0.86
8	A'	865	865	24.05	7.93	0.11	0.19
9	A'	615	615	22.82	0.75	0.50	0.67
10	A'	176	176	15.79	2.86	0.61	0.76
11	A"	3019	3019	17.38	80.51	0.75	0.86
12	A"	1455	1455	7.31	8.23	0.75	0.86
13	A"	1091	1091	0.00	0.29	0.75	0.86
14	A"	564	564	15.83	0.47	0.75	0.86
15	A"	47	47	1.75	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.331	1.127	0.000
N2	0.000	0.584	0.000
C3	-0.551	-0.491	0.000
O4	-1.217	-1.469	0.000
H5	1.271	2.222	0.000
H6	1.889	0.813	0.894
H7	1.889	0.813	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4381	2.4825	3.6374	1.0962	1.0996	1.0996
N2	1.4381		1.2078	2.3856	2.0735	2.1023	2.1023
C3	2.4825	1.2078		1.1824	3.2681	2.9073	2.9073
O4	3.6374	2.3856	1.1824		4.4505	3.9558	3.9558
H5	1.0962	2.0735	3.2681	4.4505		1.7795	1.7795
H6	1.0996	2.1023	2.9073	3.9558	1.7795		1.7880
H7	1.0996	2.1023	2.9073	3.9558	1.7795	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.351	N2	C1	H5	109.065
N2	C1	H6	111.178	N2	C1	H7	111.178
N2	C3	O4	172.858	H5	C1	H6	108.273
H5	C1	H7	108.273	H6	C1	H7	108.787

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	0.060
2	N	-0.935
3	C	1.113
4	O	-0.607
5	H	0.120
6	H	0.124
7	H	0.124

	x	y	z	Total
	2.423	1.566	0.000	2.885
CHELPG
AIM
ESP

	x	y	z
x	5.817	2.037	0.000
y	2.037	6.564	0.000
z	0.000	0.000	3.968

<r²>	84.331
(<r²>)^1/2	9.183

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)