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	hartrees
Energy at 0K	-207.781444
Energy at 298.15K
HF Energy	-207.781444
Nuclear repulsion energy	103.968656

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'	3163	3041	11.43	70.56	0.65	0.79
2	A'	3055	2938	47.18	218.52	0.01	0.03
3	A'	2395	2303	1112.50	2.55	0.05	0.09
4	A'	1523	1464	2.94	18.14	0.15	0.26
5	A'	1461	1405	10.88	11.14	0.52	0.69
6	A'	1432	1377	29.04	9.17	0.26	0.41
7	A'	1142	1098	18.18	0.56	0.69	0.82
8	A'	907	872	26.56	9.14	0.11	0.19
9	A'	649	624	28.45	0.63	0.48	0.65
10	A'	176	169	17.73	2.40	0.63	0.77
11	A"	3133	3012	16.28	70.66	0.75	0.86
12	A"	1477	1421	7.79	7.12	0.75	0.86
13	A"	1117	1074	0.01	0.24	0.75	0.86
14	A"	598	575	20.74	0.58	0.75	0.86
15	A"	55	53	1.76	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	1.098	0.000
N2	0.000	0.589	0.000
C3	-0.559	-0.477	0.000
O4	-1.223	-1.447	0.000
H5	1.305	2.192	0.000
H6	1.888	0.768	0.894
H7	1.888	0.768	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4349	2.4680	3.6128	1.0950	1.0986	1.0986
N2	1.4349		1.2038	2.3753	2.0669	2.0965	2.0965
C3	2.4680	1.2038		1.1756	3.2554	2.8867	2.8867
O4	3.6128	2.3753	1.1756		4.4310	3.9216	3.9216
H5	1.0950	2.0669	3.2554	4.4310		1.7801	1.7801
H6	1.0986	2.0965	2.8867	3.9216	1.7801		1.7889
H7	1.0986	2.0965	2.8867	3.9216	1.7801	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.396	N2	C1	H5	108.828
N2	C1	H6	110.989	N2	C1	H7	110.989
N2	C3	O4	173.258	H5	C1	H6	108.480
H5	C1	H7	108.480	H6	C1	H7	109.005

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.801
2	N	-0.172
3	C	0.136
4	O	-0.361
5	H	-0.216
6	H	-0.094
7	H	-0.094

	x	y	z	Total
	2.500	1.533	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	5.635	1.914	0.000
y	1.914	6.306	0.000
z	0.000	0.000	3.882

<r²>	83.504
(<r²>)^1/2	9.138

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)