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	hartrees
Energy at 0K	-207.947383
Energy at 298.15K
HF Energy	-207.947383
Nuclear repulsion energy	104.018098

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'	3166	3034	13.17	88.34	0.67	0.80
2	A'	3056	2929	47.91	177.25	0.01	0.03
3	A'	2422	2321	991.49	1.74	0.02	0.04
4	A'	1533	1469	4.36	13.11	0.17	0.29
5	A'	1469	1408	8.25	20.02	0.62	0.77
6	A'	1444	1383	40.03	16.26	0.44	0.61
7	A'	1148	1100	16.05	1.49	0.52	0.68
8	A'	915	877	30.32	7.48	0.20	0.34
9	A'	646	619	27.41	0.45	0.74	0.85
10	A'	177	170	16.47	1.93	0.62	0.76
11	A"	3135	3004	18.56	80.89	0.75	0.86
12	A"	1484	1422	6.49	17.16	0.75	0.86
13	A"	1117	1070	0.03	1.55	0.75	0.86
14	A"	593	569	23.41	0.65	0.75	0.86
15	A"	43	41	1.97	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	1.085	0.000
N2	0.000	0.594	0.000
C3	-0.561	-0.473	0.000
O4	-1.229	-1.438	0.000
H5	1.328	2.181	0.000
H6	1.895	0.752	0.894
H7	1.895	0.752	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4330	2.4623	3.6050	1.0967	1.1003	1.1003
N2	1.4330		1.2051	2.3746	2.0695	2.1008	2.1008
C3	2.4623	1.2051		1.1740	3.2574	2.8857	2.8857
O4	3.6050	2.3746	1.1740		4.4313	3.9179	3.9179
H5	1.0967	2.0695	3.2574	4.4313		1.7788	1.7788
H6	1.1003	2.1008	2.8857	3.9179	1.7788		1.7878
H7	1.1003	2.1008	2.8857	3.9179	1.7788	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.769	N2	C1	H5	109.065
N2	C1	H6	111.375	N2	C1	H7	111.375
N2	C3	O4	173.055	H5	C1	H6	108.125
H5	C1	H7	108.125	H6	C1	H7	108.669

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: mPW1PW91/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	0.029
2	N	-0.306
3	C	0.269
4	O	-0.190
5	H	0.068
6	H	0.065
7	H	0.065

	x	y	z	Total
	2.383	1.345	0.000	2.737
CHELPG
AIM
ESP

	x	y	z
x	4.546	1.863	0.000
y	1.863	5.236	0.000
z	0.000	0.000	2.871

<r²>	82.946
(<r²>)^1/2	9.107

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)