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	hartrees
Energy at 0K	-207.935888
Energy at 298.15K
HF Energy	-207.935888
Nuclear repulsion energy	104.094756

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	3037	12.16	71.44	0.65	0.79
2	A'	3065	2936	47.31	217.76	0.01	0.03
3	A'	2401	2300	1136.06	2.66	0.04	0.07
4	A'	1526	1462	2.70	18.16	0.15	0.26
5	A'	1465	1403	10.73	11.08	0.53	0.70
6	A'	1434	1374	30.25	9.50	0.26	0.41
7	A'	1143	1095	18.28	0.56	0.68	0.81
8	A'	905	867	27.43	9.10	0.11	0.20
9	A'	647	620	28.97	0.59	0.49	0.66
10	A'	173	166	17.79	2.32	0.63	0.77
11	A"	3141	3009	16.87	70.78	0.75	0.86
12	A"	1481	1418	7.42	7.22	0.75	0.86
13	A"	1118	1071	0.03	0.25	0.75	0.86
14	A"	599	574	21.25	0.57	0.75	0.86
15	A"	56	53	1.80	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.333	1.110	0.000
N2	0.000	0.583	0.000
C3	-0.555	-0.482	0.000
O4	-1.214	-1.454	0.000
H5	1.281	2.201	0.000
H6	1.881	0.788	0.892
H7	1.881	0.788	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4335	2.4699	3.6142	1.0922	1.0957	1.0957
N2	1.4335		1.2013	2.3715	2.0636	2.0922	2.0922
C3	2.4699	1.2013		1.1742	3.2513	2.8887	2.8887
O4	3.6142	2.3715	1.1742		4.4255	3.9246	3.9246
H5	1.0922	2.0636	3.2513	4.4255		1.7759	1.7759
H6	1.0957	2.0922	2.8887	3.9246	1.7759		1.7844
H7	1.0957	2.0922	2.8887	3.9246	1.7759	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.082	N2	C1	H5	108.835
N2	C1	H6	110.927	N2	C1	H7	110.927
N2	C3	O4	173.381	H5	C1	H6	108.526
H5	C1	H7	108.526	H6	C1	H7	109.036

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.950
2	N	-0.116
3	C	0.064
4	O	-0.335
5	H	-0.268
6	H	-0.148
7	H	-0.148

	x	y	z	Total
	2.509	1.591	0.000	2.971
CHELPG
AIM
ESP

	x	y	z
x	5.587	1.918	0.000
y	1.918	6.311	0.000
z	0.000	0.000	3.858

<r²>	83.422
(<r²>)^1/2	9.134

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)