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	hartrees
Energy at 0K	-208.075011
Energy at 298.15K
HF Energy	-208.075011
Nuclear repulsion energy	104.121703

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'	3116	3116	13.37	73.50	0.61	0.76
2	A'	3031	3031	45.72	223.02	0.02	0.03
3	A'	2361	2361	1128.41	2.02	0.02	0.05
4	A'	1513	1513	0.18	8.23	0.12	0.21
5	A'	1484	1484	15.16	14.44	0.41	0.58
6	A'	1455	1455	31.02	19.02	0.20	0.33
7	A'	1156	1156	18.62	0.67	0.74	0.85
8	A'	870	870	29.42	8.34	0.11	0.20
9	A'	643	643	29.60	0.63	0.44	0.62
10	A'	170	170	17.23	2.18	0.62	0.76
11	A"	3087	3087	18.04	72.47	0.75	0.86
12	A"	1507	1507	6.91	7.28	0.75	0.86
13	A"	1132	1132	0.09	0.25	0.75	0.86
14	A"	597	597	21.16	0.62	0.75	0.86
15	A"	43	43	1.84	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	1.129	0.000
N2	0.000	0.572	0.000
C3	-0.554	-0.488	0.000
O4	-1.207	-1.463	0.000
H5	1.256	2.213	0.000
H6	1.880	0.818	0.888
H7	1.880	0.818	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4398	2.4810	3.6251	1.0871	1.0905	1.0905
N2	1.4398		1.1961	2.3658	2.0670	2.0934	2.0934
C3	2.4810	1.1961		1.1732	3.2519	2.9014	2.9014
O4	3.6251	2.3658	1.1732		4.4251	3.9394	3.9394
H5	1.0871	2.0670	3.2519	4.4251		1.7674	1.7674
H6	1.0905	2.0934	2.9014	3.9394	1.7674		1.7754
H7	1.0905	2.0934	2.9014	3.9394	1.7674	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.347	N2	C1	H5	108.963
N2	C1	H6	110.899	N2	C1	H7	110.899
N2	C3	O4	173.793	H5	C1	H6	108.514
H5	C1	H7	108.514	H6	C1	H7	108.987

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/daug-cc-pVTZ

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	-0.758
2	N	-0.160
3	C	0.078
4	O	-0.800
5	H	0.501
6	H	0.570
7	H	0.570

	x	y	z	Total
	2.513	1.662	0.000	3.013
CHELPG
AIM
ESP

	x	y	z
x	5.680	1.894	0.000
y	1.894	6.424	0.000
z	0.000	0.000	3.980

<r²>	83.761
(<r²>)^1/2	9.152

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)