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	hartrees
Energy at 0K	-207.988750
Energy at 298.15K
HF Energy	-207.988750
Nuclear repulsion energy	104.288257

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'	3126	3126	12.04	72.13	0.64	0.78
2	A'	3035	3035	45.66	224.63	0.01	0.03
3	A'	2388	2388	1113.37	2.26	0.02	0.05
4	A'	1522	1522	1.28	16.66	0.13	0.23
5	A'	1481	1481	12.30	13.66	0.46	0.63
6	A'	1451	1451	29.53	13.09	0.23	0.38
7	A'	1151	1151	17.42	0.57	0.75	0.86
8	A'	886	886	27.14	8.08	0.11	0.19
9	A'	643	643	28.46	0.62	0.46	0.63
10	A'	168	168	17.36	2.23	0.61	0.76
11	A"	3099	3099	16.32	71.35	0.75	0.86
12	A"	1499	1499	7.49	7.21	0.75	0.86
13	A"	1127	1127	0.02	0.22	0.75	0.86
14	A"	599	599	20.50	0.60	0.75	0.86
15	A"	45	45	1.90	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	1.142	0.000
N2	0.000	0.568	0.000
C3	-0.547	-0.495	0.000
O4	-1.194	-1.471	0.000
H5	1.225	2.227	0.000
H6	1.871	0.841	0.888
H7	1.871	0.841	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4318	2.4767	3.6208	1.0885	1.0917	1.0917
N2	1.4318		1.1953	2.3633	2.0627	2.0886	2.0886
C3	2.4767	1.1953		1.1716	3.2482	2.9014	2.9014
O4	3.6208	2.3633	1.1716		4.4198	3.9407	3.9407
H5	1.0885	2.0627	3.2482	4.4198		1.7682	1.7682
H6	1.0917	2.0886	2.9014	3.9407	1.7682		1.7762
H7	1.0917	2.0886	2.9014	3.9407	1.7682	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.879	N2	C1	H5	109.099
N2	C1	H6	111.004	N2	C1	H7	111.004
N2	C3	O4	173.703	H5	C1	H6	108.393
H5	C1	H7	108.393	H6	C1	H7	108.875

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/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	-0.687
2	N	-0.237
3	C	0.169
4	O	-0.838
5	H	0.465
6	H	0.564
7	H	0.564

	x	y	z	Total
	2.460	1.667	0.000	2.972
CHELPG
AIM
ESP

	x	y	z
x	5.597	1.888	0.000
y	1.888	6.395	0.000
z	0.000	0.000	3.933

<r²>	83.422
(<r²>)^1/2	9.134

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)