CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-247.048559
Energy at 298.15K	-247.054020
HF Energy	-247.048559
Nuclear repulsion energy	156.491284

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3043	13.82
2	A'	2906	2886	55.31
3	A'	2884	2864	28.13
4	A'	2282	2266	0.27
5	A'	1458	1448	7.18
6	A'	1436	1426	7.72
7	A'	1419	1409	0.27
8	A'	1352	1343	27.30
9	A'	1171	1163	24.46
10	A'	1112	1104	146.54
11	A'	962	955	28.47
12	A'	927	921	6.29
13	A'	531	527	1.24
14	A'	364	361	1.52
15	A'	173	172	2.20
16	A"	2953	2933	47.95
17	A"	2903	2883	29.45
18	A"	1432	1422	8.42
19	A"	1209	1200	3.36
20	A"	1136	1128	2.72
21	A"	988	981	1.28
22	A"	359	357	0.97
23	A"	223	222	3.52
24	A"	87	86	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16664.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 16549.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ

A	B	C
0.98672	0.08160	0.07760

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	-0.374	0.000
O2	-0.734	-0.628	0.000
C3	0.000	0.580	0.000
C4	1.434	0.287	0.000
N5	2.579	0.091	0.000
H6	-2.631	-1.351	0.000
H7	-2.444	0.191	0.898
H8	-2.444	0.191	-0.898
H9	-0.231	1.198	-0.892
H10	-0.231	1.198	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4223	2.3375	3.6282	4.7358	1.0957	1.1058	1.1058	2.6245	2.6245
O2	1.4223		1.4138	2.3531	3.3905	2.0300	2.0981	2.0981	2.0936	2.0936
C3	2.3375	1.4138		1.4633	2.6252	3.2636	2.6331	2.6331	1.1095	1.1095
C4	3.6282	2.3531	1.4633		1.1622	4.3823	3.9818	3.9818	2.0969	2.0969
N5	4.7358	3.3905	2.6252	1.1622		5.4062	5.1041	5.1041	3.1495	3.1495
H6	1.0957	2.0300	3.2636	4.3823	5.4062		1.7938	1.7938	3.6127	3.6127
H7	1.1058	2.0981	2.6331	3.9818	5.1041	1.7938		1.7966	3.0196	2.4316
H8	1.1058	2.0981	2.6331	3.9818	5.1041	1.7938	1.7966		2.4316	3.0196
H9	2.6245	2.0936	1.1095	2.0969	3.1495	3.6127	3.0196	2.4316		1.7842
H10	2.6245	2.0936	1.1095	2.0969	3.1495	3.6127	2.4316	3.0196	1.7842

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.012	O2	C1	H6	106.728
O2	C1	H7	111.562	O2	C1	H8	111.562
O2	C3	C4	109.733	O2	C3	H9	111.574
O2	C3	H10	111.574	C3	C4	N5	178.155
C4	C3	H9	108.399	C4	C3	H10	108.399
H6	C1	H7	109.139	H6	C1	H8	109.139
H7	C1	H8	108.652	H9	C3	H10	107.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	O	-0.227
3	C	0.053
4	C	-0.097
5	N	-0.035
6	H	0.119
7	H	0.067
8	H	0.067
9	H	0.080
10	H	0.080

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-4.274	1.543	0.000	4.544
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.385	0.608	0.000
y	0.608	-29.462	0.000
z	0.000	0.000	-29.515

Traceless
	x	y	z
x	-6.897	0.608	0.000
y	0.608	3.488	0.000
z	0.000	0.000	3.408

Polar
3z²-r²	6.816
x²-y²	-6.923
xy	0.608
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.375	0.118	0.000
y	0.118	5.648	0.000
z	0.000	0.000	5.310

<r²> (average value of r²) Å²

<r²>	143.901
(<r²>)^1/2	11.996

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-247.050925
Energy at 298.15K	-247.056459
HF Energy	-247.050925
Nuclear repulsion energy	159.310896

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3047	14.29
2	A	3018	2997	3.40
3	A	2978	2958	32.20
4	A	2919	2899	43.97
5	A	2903	2883	30.15
6	A	2263	2247	0.04
7	A	1453	1443	9.46
8	A	1433	1423	7.66
9	A	1422	1412	2.06
10	A	1410	1400	5.89
11	A	1331	1322	10.46
12	A	1260	1251	5.93
13	A	1165	1157	17.65
14	A	1135	1127	3.72
15	A	1102	1094	117.21
16	A	988	981	6.37
17	A	911	904	29.17
18	A	878	872	12.34
19	A	582	578	1.78
20	A	374	371	2.56
21	A	348	345	0.99
22	A	241	239	8.78
23	A	169	168	3.04
24	A	112	112	7.60

Unscaled Zero Point Vibrational Energy (zpe) 16730.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 16615.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVTZ

A	B	C
0.39734	0.11218	0.09469

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.572	-0.772	0.138
O2	1.083	0.439	-0.441
C3	-0.070	0.929	0.210
C4	-1.248	0.058	0.040
N5	-2.162	-0.647	-0.100
H6	2.479	-1.035	-0.416
H7	0.839	-1.591	0.045
H8	1.822	-0.631	1.205
H9	-0.291	1.912	-0.229
H10	0.099	1.069	1.296

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4280	2.3648	2.9410	3.7436	1.0954	1.1031	1.1050	3.2878	2.6269
O2	1.4280		1.4118	2.4107	3.4396	2.0304	2.1017	2.0971	2.0262	2.0937
C3	2.3648	1.4118		1.4752	2.6382	3.2783	2.6838	2.6460	1.0994	1.1082
C4	2.9410	2.4107	1.4752		1.1632	3.9112	2.6597	3.3553	2.1036	2.1015
N5	3.7436	3.4396	2.6382	1.1632		4.6687	3.1492	4.1925	3.1731	3.1638
H6	1.0954	2.0304	3.2783	3.9112	4.6687		1.7929	1.7950	4.0496	3.6092
H7	1.1031	2.1017	2.6838	2.6597	3.1492	1.7929		1.7979	3.6912	3.0312
H8	1.1050	2.0971	2.6460	3.3553	4.1925	1.7950	1.7979		3.6041	2.4223
H9	3.2878	2.0262	1.0994	2.1036	3.1731	4.0496	3.6912	3.6041		1.7859
H10	2.6269	2.0937	1.1082	2.1015	3.1638	3.6092	3.0312	2.4223	1.7859

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.759	O2	C1	H6	106.398
O2	C1	H7	111.629	O2	C1	H8	111.132
O2	C3	C4	113.219	O2	C3	H9	106.924
O2	C3	H10	111.807	C3	C4	N5	178.792
C4	C3	H9	108.706	C4	C3	H10	108.030
H6	C1	H7	109.274	H6	C1	H8	109.325
H7	C1	H8	109.022	H9	C3	H10	107.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.110
2	O	-0.226
3	C	0.033
4	C	-0.130
5	N	-0.036
6	H	0.114
7	H	0.083
8	H	0.064
9	H	0.124
10	H	0.085

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.565	1.282	1.285	3.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.276	-5.350	0.472
y	-5.350	-28.285	0.537
z	0.472	0.537	-29.984

Traceless
	x	y	z
x	-7.141	-5.350	0.472
y	-5.350	4.845	0.537
z	0.472	0.537	2.297

Polar
3z²-r²	4.593
x²-y²	-7.991
xy	-5.350
xz	0.472
yz	0.537

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.984	0.358	0.182
y	0.358	6.500	0.207
z	0.182	0.207	5.330

<r²> (average value of r²) Å²

<r²>	123.685
(<r²>)^1/2	11.121

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)