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	hartrees
Energy at 0K	-207.958890
Energy at 298.15K
HF Energy	-207.958890
Nuclear repulsion energy	104.482861

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'	3159	3029	20.21	85.81	0.66	0.79
2	A'	3062	2935	50.49	166.40	0.02	0.03
3	A'	2442	2341	1074.51	2.41	0.04	0.07
4	A'	1549	1485	2.55	11.76	0.14	0.25
5	A'	1509	1446	11.96	20.58	0.62	0.77
6	A'	1477	1416	31.47	21.66	0.45	0.63
7	A'	1166	1118	14.92	2.45	0.61	0.76
8	A'	903	866	32.52	7.26	0.21	0.35
9	A'	646	619	31.08	0.38	0.66	0.79
10	A'	163	157	17.54	1.75	0.68	0.81
11	A"	3129	3000	26.87	79.20	0.75	0.86
12	A"	1528	1464	7.28	16.10	0.75	0.86
13	A"	1142	1094	0.00	2.07	0.75	0.86
14	A"	606	581	28.20	0.66	0.75	0.86
15	A"	53	50	2.67	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	1.146	0.000
N2	0.000	0.565	0.000
C3	-0.546	-0.497	0.000
O4	-1.188	-1.472	0.000
H5	1.213	2.229	0.000
H6	1.867	0.850	0.887
H7	1.867	0.850	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4288	2.4748	3.6152	1.0873	1.0907	1.0907
N2	1.4288		1.1936	2.3581	2.0597	2.0865	2.0865
C3	2.4748	1.1936		1.1678	3.2442	2.9020	2.9020
O4	3.6152	2.3581	1.1678		4.4120	3.9382	3.9382
H5	1.0873	2.0597	3.2442	4.4120		1.7655	1.7655
H6	1.0907	2.0865	2.9020	3.9382	1.7655		1.7735
H7	1.0907	2.0865	2.9020	3.9382	1.7655	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.213	N2	C1	H5	109.142
N2	C1	H6	111.108	N2	C1	H7	111.108
N2	C3	O4	173.879	H5	C1	H6	108.310
H5	C1	H7	108.310	H6	C1	H7	108.778

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B1B95/6-311G*

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	-0.536
2	N	-0.387
3	C	0.500
4	O	-0.297
5	H	0.245
6	H	0.237
7	H	0.237

	x	y	z	Total
	2.504	1.603	0.000	2.974
CHELPG
AIM
ESP

	x	y	z
x	4.412	1.847	0.000
y	1.847	5.444	0.000
z	0.000	0.000	2.905

<r²>	83.046
(<r²>)^1/2	9.113

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)