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	hartrees
Energy at 0K	-207.837866
Energy at 298.15K
HF Energy	-207.837866
Nuclear repulsion energy	102.923136

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'	3169	3169	15.56	94.23	0.69	0.81
2	A'	3066	3066	44.39	185.36	0.01	0.02
3	A'	2463	2463	957.72	13.31	0.22	0.36
4	A'	1549	1549	6.60	19.38	0.74	0.85
5	A'	1532	1532	28.51	8.64	0.75	0.85
6	A'	1506	1506	2.40	56.42	0.37	0.54
7	A'	1192	1192	4.98	1.71	0.70	0.82
8	A'	854	854	38.66	5.49	0.29	0.45
9	A'	533	533	33.30	0.59	0.48	0.65
10	A'	102	102	14.87	2.50	0.75	0.86
11	A"	3146	3146	19.62	83.54	0.75	0.86
12	A"	1554	1554	11.20	26.13	0.75	0.86
13	A"	1179	1179	0.00	1.50	0.75	0.86
14	A"	521	521	34.23	0.75	0.75	0.86
15	A"	49	49	9.01	2.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	1.592	0.000
N2	0.000	0.458	0.000
C3	-0.350	-0.678	0.000
O4	-0.791	-1.798	0.000
H5	0.264	2.506	0.000
H6	1.498	1.594	0.889
H7	1.498	1.594	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4238	2.5735	3.7716	1.0915	1.0942	1.0942
N2	1.4238		1.1894	2.3913	2.0645	2.0796	2.0796
C3	2.5735	1.1894		1.2036	3.2429	3.0610	3.0610
O4	3.7716	2.3913	1.2036		4.4317	4.1876	4.1876
H5	1.0915	2.0645	3.2429	4.4317		1.7742	1.7742
H6	1.0942	2.0796	3.0610	4.1876	1.7742		1.7788
H7	1.0942	2.0796	3.0610	4.1876	1.7742	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	159.920	N2	C1	H5	109.619
N2	C1	H6	110.679	N2	C1	H7	110.679
N2	C3	O4	175.674	H5	C1	H6	108.530
H5	C1	H7	108.530	H6	C1	H7	108.745

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	-0.277
2	N	-0.360
3	C	0.434
4	O	-0.400
5	H	0.204
6	H	0.199
7	H	0.199

	x	y	z	Total
	2.161	3.347	0.000	3.984
CHELPG
AIM
ESP

	x	y	z
x	3.140	1.515	0.000
y	1.515	6.432	0.000
z	0.000	0.000	2.520

<r²>	87.568
(<r²>)^1/2	9.358

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)