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	hartrees
Energy at 0K	-207.989361
Energy at 298.15K
HF Energy	-207.989361
Nuclear repulsion energy	104.374837

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'	3151	3014	16.18	83.02	0.65	0.79
2	A'	3053	2920	46.62	175.62	0.01	0.03
3	A'	2437	2332	1065.60	2.33	0.04	0.07
4	A'	1543	1476	2.78	13.21	0.15	0.26
5	A'	1493	1428	11.10	18.71	0.64	0.78
6	A'	1463	1400	31.64	18.33	0.44	0.61
7	A'	1158	1108	15.23	2.05	0.59	0.75
8	A'	900	861	31.37	7.19	0.21	0.34
9	A'	648	620	31.09	0.41	0.66	0.80
10	A'	167	160	17.64	1.79	0.68	0.81
11	A"	3120	2985	22.57	76.40	0.75	0.86
12	A"	1510	1445	7.58	14.74	0.75	0.86
13	A"	1133	1084	0.00	1.73	0.75	0.86
14	A"	607	580	28.05	0.67	0.75	0.86
15	A"	52	50	2.65	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	1.140	0.000
N2	0.000	0.568	0.000
C3	-0.549	-0.494	0.000
O4	-1.194	-1.468	0.000
H5	1.227	2.225	0.000
H6	1.872	0.838	0.888
H7	1.872	0.838	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4312	2.4759	3.6168	1.0890	1.0925	1.0925
N2	1.4312		1.1950	2.3602	2.0623	2.0896	2.0896
C3	2.4759	1.1950		1.1687	3.2476	2.9022	2.9022
O4	3.6168	2.3602	1.1687		4.4163	3.9382	3.9382
H5	1.0890	2.0623	3.2476	4.4163		1.7687	1.7687
H6	1.0925	2.0896	2.9022	3.9382	1.7687		1.7770
H7	1.0925	2.0896	2.9022	3.9382	1.7687	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.883	N2	C1	H5	109.078
N2	C1	H6	111.074	N2	C1	H7	111.074
N2	C3	O4	173.810	H5	C1	H6	108.350
H5	C1	H7	108.350	H6	C1	H7	108.836

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: mPW1PW91/6-311G**

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	-0.195
2	N	-0.439
3	C	0.513
4	O	-0.302
5	H	0.144
6	H	0.140
7	H	0.140

	x	y	z	Total
	2.519	1.580	0.000	2.973
CHELPG
AIM
ESP

	x	y	z
x	4.486	1.862	0.000
y	1.862	5.477	0.000
z	0.000	0.000	2.940

<r²>	83.131
(<r²>)^1/2	9.118

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)