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	hartrees
Energy at 0K	-207.916497
Energy at 298.15K
HF Energy	-207.916497
Nuclear repulsion energy	103.976980

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'	3171	3034	11.91	85.46	0.67	0.80
2	A'	3068	2935	50.28	194.04	0.02	0.03
3	A'	2437	2331	1151.15	2.61	0.01	0.02
4	A'	1548	1481	1.81	19.61	0.16	0.28
5	A'	1495	1430	11.75	18.19	0.57	0.73
6	A'	1465	1402	31.55	17.07	0.50	0.67
7	A'	1158	1107	15.89	1.74	0.67	0.80
8	A'	893	854	32.51	7.94	0.14	0.25
9	A'	617	590	31.90	0.70	0.65	0.79
10	A'	148	141	18.76	2.70	0.74	0.85
11	A"	3143	3007	17.59	84.73	0.75	0.86
12	A"	1510	1444	7.39	14.50	0.75	0.86
13	A"	1132	1083	0.01	1.11	0.75	0.86
14	A"	588	563	28.60	0.65	0.75	0.86
15	A"	50	48	3.40	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.262	1.217	0.000
N2	0.000	0.550	0.000
C3	-0.524	-0.527	0.000
O4	-1.151	-1.524	0.000
H5	1.096	2.293	0.000
H6	1.841	0.956	0.889
H7	1.841	0.956	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4278	2.4961	3.6520	1.0889	1.0922	1.0922
N2	1.4278		1.1971	2.3717	2.0592	2.0846	2.0846
C3	2.4961	1.1971		1.1781	3.2519	2.9297	2.9297
O4	3.6520	2.3717	1.1781		4.4293	3.9871	3.9871
H5	1.0889	2.0592	3.2519	4.4293		1.7696	1.7696
H6	1.0922	2.0846	2.9297	3.9871	1.7696		1.7775
H7	1.0922	2.0846	2.9297	3.9871	1.7696	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	143.807	N2	C1	H5	109.074
N2	C1	H6	110.930	N2	C1	H7	110.930
N2	C3	O4	173.774	H5	C1	H6	108.458
H5	C1	H7	108.458	H6	C1	H7	108.923

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B1B95/6-31+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	-0.377
2	N	-0.323
3	C	0.645
4	O	-0.464
5	H	0.175
6	H	0.172
7	H	0.172

	x	y	z	Total
	2.646	1.939	0.000	3.281
CHELPG
AIM
ESP

	x	y	z
x	4.721	2.007	0.000
y	2.007	6.203	0.000
z	0.000	0.000	3.214

<r²>	84.334
(<r²>)^1/2	9.183

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)