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	hartrees
Energy at 0K	-37.978465
Energy at 298.15K
HF Energy	-37.978465
Nuclear repulsion energy	54.858400

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'	3340	3011	50.96	85.66	0.75	0.86
2	A'	3241	2921	75.36	220.61	0.00	0.00
3	A'	2548	2297	1589.33	21.49	0.19	0.32
4	A'	1638	1476	10.69	22.55	0.75	0.86
5	A'	1603	1445	50.97	13.48	0.71	0.83
6	A'	1528	1377	18.57	16.17	0.32	0.48
7	A'	1264	1139	1.33	1.58	0.75	0.86
8	A'	837	754	89.53	7.11	0.22	0.36
9	A'	625	563	75.11	1.49	0.75	0.86
10	A'	108	97	11.62	4.12	0.75	0.86
11	A"	3340	3011	50.96	85.66	0.75	0.86
12	A"	1638	1476	10.70	22.55	0.75	0.86
13	A"	1264	1139	1.32	1.58	0.75	0.86
14	A"	625	563	75.11	1.49	0.75	0.86
15	A"	108	97	11.62	4.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.845	0.000
N2	0.000	0.400	0.000
C3	0.000	-0.774	0.000
O4	0.000	-1.982	0.000
H5	-1.024	2.208	0.000
H6	0.511	2.209	0.886
H7	0.511	2.209	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4442	2.6181	3.8263	1.0862	1.0861	1.0861
N2	1.4442		1.1739	2.3821	2.0777	2.0776	2.0776
C3	2.6181	1.1739		1.2081	3.1529	3.1528	3.1528
O4	3.8263	2.3821	1.2081		4.3134	4.3134	4.3134
H5	1.0862	2.0777	3.1529	4.3134		1.7725	1.7725
H6	1.0861	2.0776	3.1528	4.3134	1.7725		1.7725
H7	1.0861	2.0776	3.1528	4.3134	1.7725	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	179.997	N2	C1	H5	109.584
N2	C1	H6	109.576	N2	C1	H7	109.576
N2	C3	O4	179.993	H5	C1	H6	109.365
H5	C1	H7	109.365	H6	C1	H7	109.362

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/CEP-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	-0.212
2	N	0.201
3	C	-0.272
4	O	-0.255
5	H	0.180
6	H	0.180
7	H	0.180

	x	y	z	Total
	-0.001	5.015	0.000	5.015
CHELPG
AIM
ESP

<r²>	73.289
(<r²>)^1/2	8.561

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)