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	hartrees
Energy at 0K	-207.926412
Energy at 298.15K
HF Energy	-207.926412
Nuclear repulsion energy	103.840486

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'	3170	3019	12.76	82.29	0.67	0.80
2	A'	3063	2917	49.41	180.17	0.01	0.03
3	A'	2419	2304	1186.50	2.08	0.01	0.01
4	A'	1543	1469	1.63	14.68	0.14	0.25
5	A'	1500	1429	12.16	19.19	0.54	0.70
6	A'	1475	1405	30.99	14.64	0.51	0.67
7	A'	1165	1109	16.92	2.02	0.67	0.80
8	A'	896	853	32.77	9.20	0.13	0.24
9	A'	624	595	33.27	0.68	0.65	0.79
10	A'	153	146	19.24	2.54	0.75	0.86
11	A"	3141	2991	18.57	79.17	0.75	0.86
12	A"	1518	1446	7.81	14.51	0.75	0.86
13	A"	1139	1085	0.04	1.20	0.75	0.86
14	A"	591	563	30.49	0.66	0.75	0.86
15	A"	59	56	3.27	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	1.166	0.000
N2	0.000	0.566	0.000
C3	-0.543	-0.505	0.000
O4	-1.188	-1.491	0.000
H5	1.193	2.251	0.000
H6	1.867	0.873	0.891
H7	1.867	0.873	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4367	2.4914	3.6432	1.0903	1.0938	1.0938
N2	1.4367		1.2000	2.3745	2.0648	2.0918	2.0918
C3	2.4914	1.2000		1.1781	3.2566	2.9157	2.9157
O4	3.6432	2.3745	1.1781		4.4346	3.9640	3.9640
H5	1.0903	2.0648	3.2566	4.4346		1.7742	1.7742
H6	1.0938	2.0918	2.9157	3.9640	1.7742		1.7820
H7	1.0938	2.0918	2.9157	3.9640	1.7742	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.622	N2	C1	H5	108.819
N2	C1	H6	110.786	N2	C1	H7	110.786
N2	C3	O4	173.725	H5	C1	H6	108.647
H5	C1	H7	108.647	H6	C1	H7	109.103

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: wB97X-D/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	-0.378
2	N	-0.323
3	C	0.646
4	O	-0.469
5	H	0.177
6	H	0.173
7	H	0.173

	x	y	z	Total
	2.738	1.791	0.000	3.271
CHELPG
AIM
ESP

	x	y	z
x	4.771	1.980	0.000
y	1.980	6.107	0.000
z	0.000	0.000	3.240

<r²>	84.210
(<r²>)^1/2	9.177

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)