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	hartrees
Energy at 0K	-207.981803
Energy at 298.15K
HF Energy	-207.981803
Nuclear repulsion energy	104.213771

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'	3133	3021	13.75	84.88	0.63	0.77
2	A'	3037	2929	46.24	199.01	0.01	0.03
3	A'	2424	2338	1109.34	3.25	0.03	0.06
4	A'	1536	1482	1.72	17.57	0.15	0.27
5	A'	1486	1433	11.21	19.32	0.61	0.76
6	A'	1460	1408	30.48	19.74	0.40	0.57
7	A'	1154	1113	14.77	2.62	0.65	0.79
8	A'	882	851	32.01	6.57	0.17	0.29
9	A'	637	614	32.32	0.57	0.65	0.79
10	A'	161	155	17.57	2.52	0.72	0.84
11	A"	3103	2992	19.66	78.74	0.75	0.86
12	A"	1501	1448	7.73	15.66	0.75	0.86
13	A"	1130	1090	0.01	1.74	0.75	0.86
14	A"	604	582	29.77	0.79	0.75	0.86
15	A"	51	49	3.12	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.266	1.208	0.000
N2	0.000	0.547	0.000
C3	-0.529	-0.522	0.000
O4	-1.153	-1.515	0.000
H5	1.108	2.286	0.000
H6	1.846	0.945	0.889
H7	1.846	0.945	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4283	2.4930	3.6420	1.0896	1.0931	1.0931
N2	1.4283		1.1926	2.3623	2.0617	2.0868	2.0868
C3	2.4930	1.1926		1.1726	3.2499	2.9294	2.9294
O4	3.6420	2.3623	1.1726		4.4221	3.9786	3.9786
H5	1.0896	2.0617	3.2499	4.4221		1.7698	1.7698
H6	1.0931	2.0868	2.9294	3.9786	1.7698		1.7778
H7	1.0931	2.0868	2.9294	3.9786	1.7698	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	143.905	N2	C1	H5	109.190
N2	C1	H6	111.016	N2	C1	H7	111.016
N2	C3	O4	174.262	H5	C1	H6	108.359
H5	C1	H7	108.359	H6	C1	H7	108.825

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/TZVP

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	-0.275
2	N	-0.259
3	C	0.405
4	O	-0.308
5	H	0.152
6	H	0.142
7	H	0.142

	x	y	z	Total
	2.596	1.870	0.000	3.199
CHELPG
AIM
ESP

	x	y	z
x	4.645	1.957	0.000
y	1.957	6.079	0.000
z	0.000	0.000	3.180

<r²>	83.972
(<r²>)^1/2	9.164

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)