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	hartrees
Energy at 0K	-207.943187
Energy at 298.15K
HF Energy	-207.943187
Nuclear repulsion energy	103.906773

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'	3172	3019	11.57	84.39	0.67	0.80
2	A'	3068	2920	50.22	192.32	0.02	0.03
3	A'	2428	2311	1133.37	2.36	0.01	0.01
4	A'	1543	1469	1.51	17.16	0.15	0.26
5	A'	1497	1425	12.60	18.89	0.54	0.70
6	A'	1469	1398	30.53	16.89	0.49	0.66
7	A'	1161	1105	16.37	1.77	0.68	0.81
8	A'	894	851	31.96	8.08	0.14	0.24
9	A'	621	591	31.51	0.73	0.66	0.79
10	A'	154	146	18.89	2.71	0.74	0.85
11	A"	3143	2991	17.44	84.18	0.75	0.86
12	A"	1514	1441	7.79	14.27	0.75	0.86
13	A"	1135	1080	0.00	1.08	0.75	0.86
14	A"	589	560	28.22	0.66	0.75	0.86
15	A"	52	50	3.34	1.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.281	1.193	0.000
N2	0.000	0.558	0.000
C3	-0.532	-0.517	0.000
O4	-1.168	-1.509	0.000
H5	1.141	2.274	0.000
H6	1.854	0.918	0.890
H7	1.854	0.918	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4303	2.4924	3.6474	1.0899	1.0934	1.0934
N2	1.4303		1.1990	2.3741	2.0613	2.0880	2.0880
C3	2.4924	1.1990		1.1787	3.2542	2.9230	2.9230
O4	3.6474	2.3741	1.1787		4.4325	3.9774	3.9774
H5	1.0899	2.0613	3.2542	4.4325		1.7715	1.7715
H6	1.0934	2.0880	2.9230	3.9774	1.7715		1.7797
H7	1.0934	2.0880	2.9230	3.9774	1.7715	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	142.708	N2	C1	H5	109.004
N2	C1	H6	110.949	N2	C1	H7	110.949
N2	C3	O4	173.625	H5	C1	H6	108.463
H5	C1	H7	108.463	H6	C1	H7	108.943

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: mPW1PW91/6-31+G**

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	-0.415
2	N	-0.308
3	C	0.639
4	O	-0.459
5	H	0.183
6	H	0.180
7	H	0.180

	x	y	z	Total
	2.675	1.858	0.000	3.257
CHELPG
AIM
ESP

	x	y	z
x	4.765	2.003	0.000
y	2.003	6.153	0.000
z	0.000	0.000	3.225

<r²>	84.272
(<r²>)^1/2	9.180

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)