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	hartrees
Energy at 0K	-207.936976
Energy at 298.15K
HF Energy	-207.936976
Nuclear repulsion energy	103.823297

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'	3142	3142	12.94	71.44	0.66	0.79
2	A'	3039	3039	49.67	224.27	0.01	0.03
3	A'	2377	2377	1071.90	1.90	0.04	0.08
4	A'	1509	1509	2.20	16.30	0.13	0.23
5	A'	1461	1461	11.94	12.14	0.50	0.67
6	A'	1430	1430	29.38	11.26	0.24	0.39
7	A'	1141	1141	17.77	0.61	0.74	0.85
8	A'	895	895	26.57	9.01	0.11	0.19
9	A'	642	642	27.10	0.72	0.42	0.59
10	A'	179	179	17.24	2.36	0.59	0.75
11	A"	3114	3114	18.13	71.76	0.75	0.86
12	A"	1479	1479	7.30	7.30	0.75	0.86
13	A"	1116	1116	0.01	0.28	0.75	0.86
14	A"	591	591	19.50	0.60	0.75	0.86
15	A"	67	67	1.75	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	1.100	0.000
N2	0.000	0.590	0.000
C3	-0.558	-0.479	0.000
O4	-1.226	-1.449	0.000
H5	1.307	2.194	0.000
H6	1.890	0.770	0.894
H7	1.890	0.770	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4378	2.4720	3.6193	1.0951	1.0983	1.0983
N2	1.4378		1.2054	2.3785	2.0691	2.0989	2.0989
C3	2.4720	1.2054		1.1775	3.2590	2.8902	2.8902
O4	3.6193	2.3785	1.1775		4.4365	3.9282	3.9282
H5	1.0951	2.0691	3.2590	4.4365		1.7801	1.7801
H6	1.0983	2.0989	2.8902	3.9282	1.7801		1.7882
H7	1.0983	2.0989	2.8902	3.9282	1.7801	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.356	N2	C1	H5	108.797
N2	C1	H6	110.994	N2	C1	H7	110.994
N2	C3	O4	173.052	H5	C1	H6	108.498
H5	C1	H7	108.498	H6	C1	H7	108.991

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/daug-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	1.384
2	N	0.355
3	C	-0.288
4	O	-0.865
5	H	-0.225
6	H	-0.181
7	H	-0.181

	x	y	z	Total
	2.497	1.530	0.000	2.929
CHELPG
AIM
ESP

	x	y	z
x	5.727	1.905	0.000
y	1.905	6.390	0.000
z	0.000	0.000	3.980

<r²>	83.665
(<r²>)^1/2	9.147

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)