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	hartrees
Energy at 0K	-206.964578
Energy at 298.15K
HF Energy	-206.964578
Nuclear repulsion energy	104.361645

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'	3041	3041	5.71	86.22	0.65	0.79
2	A'	2954	2954	40.51	253.30	0.02	0.05
3	A'	2424	2424	986.19	4.40	0.05	0.10
4	A'	1531	1531	2.48	39.84	0.20	0.34
5	A'	1418	1418	12.05	12.15	0.56	0.72
6	A'	1393	1393	18.41	14.63	0.31	0.47
7	A'	1104	1104	10.96	0.46	0.74	0.85
8	A'	895	895	20.81	5.86	0.11	0.19
9	A'	608	608	23.77	0.72	0.58	0.74
10	A'	156	156	15.92	2.90	0.60	0.75
11	A"	3017	3017	8.49	87.29	0.75	0.86
12	A"	1430	1430	10.40	8.94	0.75	0.86
13	A"	1082	1082	0.29	0.14	0.75	0.86
14	A"	576	576	17.95	0.51	0.75	0.86
15	A"	39	39	2.29	0.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	1.274	0.000
N2	0.000	0.531	0.000
C3	-0.497	-0.553	0.000
O4	-1.094	-1.564	0.000
H5	0.967	2.349	0.000
H6	1.802	1.060	0.892
H7	1.802	1.060	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4063	2.4899	3.6452	1.0979	1.1007	1.1007
N2	1.4063		1.1927	2.3631	2.0589	2.0789	2.0789
C3	2.4899	1.1927		1.1735	3.2504	2.9468	2.9468
O4	3.6452	2.3631	1.1735		4.4220	4.0078	4.0078
H5	1.0979	2.0589	3.2504	4.4220		1.7759	1.7759
H6	1.1007	2.0789	2.9468	4.0078	1.7759		1.7841
H7	1.1007	2.0789	2.9468	4.0078	1.7759	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	146.563	N2	C1	H5	110.002
N2	C1	H6	111.459	N2	C1	H7	111.459
N2	C3	O4	174.116	H5	C1	H6	107.751
H5	C1	H7	107.751	H6	C1	H7	108.270

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: SVWN/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	-0.081
2	N	-0.892
3	C	1.100
4	O	-0.615
5	H	0.160
6	H	0.164
7	H	0.164

	x	y	z	Total
	2.310	2.043	0.000	3.083
CHELPG
AIM
ESP

	x	y	z
x	5.462	2.028	0.000
y	2.028	6.898	0.000
z	0.000	0.000	3.929

<r²>	84.172
(<r²>)^1/2	9.175

All results from a given calculation for CH3NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)