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	hartrees
Energy at 0K	-207.915704
Energy at 298.15K
HF Energy	-207.915704
Nuclear repulsion energy	103.926881

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'	3174	3011	16.46	83.62	0.67	0.80
2	A'	3071	2913	44.62	146.46	0.01	0.02
3	A'	2436	2310	1013.91	1.72	0.07	0.12
4	A'	1552	1472	2.30	8.55	0.21	0.34
5	A'	1521	1443	9.82	26.04	0.58	0.73
6	A'	1496	1419	35.41	23.37	0.46	0.63
7	A'	1178	1117	15.63	3.19	0.66	0.79
8	A'	908	861	31.67	7.89	0.21	0.35
9	A'	632	599	31.37	0.45	0.67	0.80
10	A'	165	157	17.18	1.65	0.67	0.80
11	A"	3145	2983	21.55	72.45	0.75	0.86
12	A"	1542	1462	6.33	22.13	0.75	0.86
13	A"	1150	1091	0.01	2.96	0.75	0.86
14	A"	586	556	29.90	0.73	0.75	0.86
15	A"	58	55	2.84	1.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	1.133	0.000
N2	0.000	0.576	0.000
C3	-0.550	-0.492	0.000
O4	-1.206	-1.468	0.000
H5	1.249	2.222	0.000
H6	1.879	0.823	0.891
H7	1.879	0.823	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4359	2.4799	3.6288	1.0914	1.0947	1.0947
N2	1.4359		1.2015	2.3741	2.0656	2.0941	2.0941
C3	2.4799	1.2015		1.1767	3.2556	2.9018	2.9018
O4	3.6288	2.3741	1.1767		4.4323	3.9449	3.9449
H5	1.0914	2.0656	3.2556	4.4323		1.7742	1.7742
H6	1.0947	2.0941	2.9018	3.9449	1.7742		1.7818
H7	1.0947	2.0941	2.9018	3.9449	1.7742	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.025	N2	C1	H5	108.876
N2	C1	H6	110.968	N2	C1	H7	110.968
N2	C3	O4	173.291	H5	C1	H6	108.507
H5	C1	H7	108.507	H6	C1	H7	108.947

All results from a given calculation for CH₃NCO (methylisocyante)

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

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	-0.360
2	N	-0.452
3	C	0.649
4	O	-0.430
5	H	0.203
6	H	0.195
7	H	0.195

	x	y	z	Total
	2.560	1.553	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	4.268	1.833	0.000
y	1.833	5.322	0.000
z	0.000	0.000	2.773

<r²>	83.480
(<r²>)^1/2	9.137

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)