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	hartrees
Energy at 0K	-207.769947
Energy at 298.15K
HF Energy	-207.769947
Nuclear repulsion energy	103.964596

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'	3169	3014	15.67	84.89	0.66	0.80
2	A'	3069	2918	46.40	156.79	0.01	0.03
3	A'	2445	2325	967.05	2.12	0.07	0.14
4	A'	1552	1476	2.27	11.19	0.17	0.29
5	A'	1515	1441	9.60	26.58	0.61	0.75
6	A'	1485	1413	35.33	26.67	0.46	0.63
7	A'	1171	1114	15.39	2.88	0.65	0.79
8	A'	906	862	30.57	6.92	0.21	0.35
9	A'	626	596	29.26	0.49	0.68	0.81
10	A'	165	157	16.88	1.90	0.65	0.79
11	A"	3140	2986	20.67	75.84	0.75	0.86
12	A"	1533	1458	6.07	22.24	0.75	0.86
13	A"	1142	1086	0.01	2.93	0.75	0.86
14	A"	582	554	27.23	0.71	0.75	0.86
15	A"	47	44	2.89	1.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	1.163	0.000
N2	0.000	0.568	0.000
C3	-0.538	-0.506	0.000
O4	-1.187	-1.489	0.000
H5	1.194	2.250	0.000
H6	1.867	0.873	0.890
H7	1.867	0.873	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4286	2.4815	3.6344	1.0922	1.0956	1.0956
N2	1.4286		1.2009	2.3743	2.0630	2.0911	2.0911
C3	2.4815	1.2009		1.1777	3.2550	2.9117	2.9117
O4	3.6344	2.3743	1.1777		4.4324	3.9619	3.9619
H5	1.0922	2.0630	3.2550	4.4324		1.7729	1.7729
H6	1.0956	2.0911	2.9117	3.9619	1.7729		1.7808
H7	1.0956	2.0911	2.9117	3.9619	1.7729	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.221	N2	C1	H5	109.118
N2	C1	H6	111.191	N2	C1	H7	111.191
N2	C3	O4	173.151	H5	C1	H6	108.261
H5	C1	H7	108.261	H6	C1	H7	108.727

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-31G*

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	-0.379
2	N	-0.444
3	C	0.638
4	O	-0.419
5	H	0.206
6	H	0.199
7	H	0.199

	x	y	z	Total
	2.480	1.606	0.000	2.955
CHELPG
AIM
ESP

	x	y	z
x	4.273	1.862	0.000
y	1.862	5.395	0.000
z	0.000	0.000	2.771

<r²>	83.617
(<r²>)^1/2	9.144

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)