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	hartrees
Energy at 0K	-208.072607
Energy at 298.15K
HF Energy	-208.072607
Nuclear repulsion energy	103.996285

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'	3119	3119	15.47	72.47	0.63	0.77
2	A'	3028	3028	48.15	202.19	0.02	0.03
3	A'	2351	2351	1035.61	1.42	0.08	0.14
4	A'	1515	1515	1.85	4.13	0.34	0.51
5	A'	1484	1484	15.03	11.42	0.38	0.55
6	A'	1451	1451	32.33	22.02	0.20	0.33
7	A'	1157	1157	20.02	0.80	0.75	0.86
8	A'	870	870	29.40	9.41	0.11	0.19
9	A'	641	641	26.28	0.60	0.49	0.66
10	A'	175	175	16.66	2.24	0.64	0.78
11	A"	3089	3089	21.14	72.54	0.75	0.86
12	A"	1518	1518	6.16	7.66	0.75	0.86
13	A"	1131	1131	0.16	0.40	0.75	0.86
14	A"	590	590	18.88	0.47	0.75	0.86
15	A"	45	45	1.86	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.100	0.000
N2	0.000	0.585	0.000
C3	-0.559	-0.478	0.000
O4	-1.227	-1.444	0.000
H5	1.304	2.187	0.000
H6	1.887	0.770	0.890
H7	1.887	0.770	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4429	2.4750	3.6194	1.0883	1.0917	1.0917
N2	1.4429		1.2010	2.3713	2.0655	2.0950	2.0950
C3	2.4750	1.2010		1.1745	3.2515	2.8871	2.8871
O4	3.6194	2.3713	1.1745		4.4260	3.9235	3.9235
H5	1.0883	2.0655	3.2515	4.4260		1.7720	1.7720
H6	1.0917	2.0950	2.8871	3.9235	1.7720		1.7801
H7	1.0917	2.0950	2.8871	3.9235	1.7720	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.634	N2	C1	H5	108.570
N2	C1	H6	110.738	N2	C1	H7	110.738
N2	C3	O4	173.103	H5	C1	H6	108.757
H5	C1	H7	108.757	H6	C1	H7	109.233

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.192
2	N	-1.081
3	C	1.300
4	O	-0.691
5	H	0.088
6	H	0.096
7	H	0.096

	x	y	z	Total
	2.513	1.536	0.000	2.945
CHELPG
AIM
ESP

	x	y	z
x	5.627	1.938	0.000
y	1.938	6.293	0.000
z	0.000	0.000	3.846

<r²>	83.500
(<r²>)^1/2	9.138

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)