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	hartrees
Energy at 0K	-207.984158
Energy at 298.15K
HF Energy	-207.984158
Nuclear repulsion energy	104.347160

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'	3125	2992	12.28	71.61	0.64	0.78
2	A'	3034	2904	45.88	203.13	0.02	0.03
3	A'	2396	2294	1117.57	2.13	0.02	0.04
4	A'	1526	1461	1.38	15.87	0.14	0.25
5	A'	1484	1420	12.63	13.38	0.48	0.65
6	A'	1454	1392	29.43	11.98	0.25	0.40
7	A'	1153	1104	17.22	0.62	0.74	0.85
8	A'	889	851	27.36	8.20	0.11	0.19
9	A'	647	620	29.26	0.56	0.52	0.68
10	A'	168	161	17.37	2.23	0.64	0.78
11	A"	3098	2966	16.46	70.58	0.75	0.86
12	A"	1502	1437	7.85	7.49	0.75	0.86
13	A"	1129	1081	0.01	0.28	0.75	0.86
14	A"	604	578	21.89	0.50	0.75	0.86
15	A"	42	40	1.95	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	1.140	0.000
N2	0.000	0.568	0.000
C3	-0.548	-0.494	0.000
O4	-1.194	-1.469	0.000
H5	1.229	2.225	0.000
H6	1.871	0.838	0.888
H7	1.871	0.838	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4311	2.4756	3.6179	1.0885	1.0917	1.0917
N2	1.4311		1.1951	2.3617	2.0628	2.0885	2.0885
C3	2.4756	1.1951		1.1701	3.2480	2.9007	2.9007
O4	3.6179	2.3617	1.1701		4.4181	3.9381	3.9381
H5	1.0885	2.0628	3.2480	4.4181		1.7677	1.7677
H6	1.0917	2.0885	2.9007	3.9381	1.7677		1.7758
H7	1.0917	2.0885	2.9007	3.9381	1.7677	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.837	N2	C1	H5	109.152
N2	C1	H6	111.040	N2	C1	H7	111.040
N2	C3	O4	173.764	H5	C1	H6	108.344
H5	C1	H7	108.344	H6	C1	H7	108.843

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	0.072
2	N	-1.009
3	C	1.220
4	O	-0.662
5	H	0.122
6	H	0.128
7	H	0.128

	x	y	z	Total
	2.475	1.664	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	5.474	1.915	0.000
y	1.915	6.306	0.000
z	0.000	0.000	3.800

<r²>	83.351
(<r²>)^1/2	9.130

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)