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 BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.280789
Energy at 298.15K	-247.286213
HF Energy	-247.280789
Nuclear repulsion energy	155.703552

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3045	13.91
2	A'	2909	2899	60.03
3	A'	2888	2879	28.70
4	A'	2266	2258	0.14
5	A'	1467	1462	6.79
6	A'	1451	1446	4.43
7	A'	1431	1426	0.34
8	A'	1362	1358	30.41
9	A'	1171	1167	12.10
10	A'	1059	1055	163.57
11	A'	921	917	5.06
12	A'	913	910	28.86
13	A'	521	519	2.11
14	A'	363	361	1.75
15	A'	173	172	2.43
16	A"	2951	2941	46.30
17	A"	2905	2895	26.78
18	A"	1450	1445	7.25
19	A"	1217	1213	2.48
20	A"	1136	1132	3.13
21	A"	997	994	1.32
22	A"	355	354	1.39
23	A"	217	216	3.84
24	A"	86	85	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16630.8 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 16574.3 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 BLYP/aug-cc-pVTZ

A	B	C
0.97417	0.08067	0.07669

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.149	-0.414	0.000
O2	-0.728	-0.634	0.000
C3	0.000	0.595	0.000
C4	1.440	0.309	0.000
N5	2.586	0.122	0.000
H6	-2.611	-1.405	0.000
H7	-2.468	0.139	0.898
H8	-2.468	0.139	-0.898
H9	-0.241	1.202	-0.892
H10	-0.241	1.202	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4379	2.3743	3.6616	4.7651	1.0928	1.1020	1.1020	2.6552	2.6552
O2	1.4379		1.4290	2.3648	3.3990	2.0345	2.1053	2.1053	2.0990	2.0990
C3	2.3743	1.4290		1.4686	2.6289	3.2890	2.6658	2.6658	1.1052	1.1052
C4	3.6616	2.3648	1.4686		1.1606	4.3990	4.0140	4.0140	2.1022	2.1022
N5	4.7651	3.3990	2.6289	1.1606		5.4164	5.1332	5.1332	3.1547	3.1547
H6	1.0928	2.0345	3.2890	4.3990	5.4164		1.7915	1.7915	3.6345	3.6345
H7	1.1020	2.1053	2.6658	4.0140	5.1332	1.7915		1.7960	3.0488	2.4683
H8	1.1020	2.1053	2.6658	4.0140	5.1332	1.7915	1.7960		2.4683	3.0488
H9	2.6552	2.0990	1.1052	2.1022	3.1547	3.6345	3.0488	2.4683		1.7833
H10	2.6552	2.0990	1.1052	2.1022	3.1547	3.6345	2.4683	3.0488	1.7833

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.825	O2	C1	H6	106.213
O2	C1	H7	111.287	O2	C1	H8	111.287
O2	C3	C4	109.385	O2	C3	H9	111.203
O2	C3	H10	111.203	C3	C4	N5	178.043
C4	C3	H9	108.702	C4	C3	H10	108.702
H6	C1	H7	109.422	H6	C1	H8	109.422
H7	C1	H8	109.150	H9	C3	H10	107.570

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.515
2	O	-0.460
3	C	0.169
4	C	0.107
5	N	-0.457
6	H	0.245
7	H	0.233
8	H	0.233
9	H	0.222
10	H	0.222

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

	x	y	z	Total
	-4.441	1.608	0.000	4.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.344	0.549	0.000
y	0.549	-30.022	0.000
z	0.000	0.000	-29.861

Traceless
	x	y	z
x	-7.402	0.549	0.000
y	0.549	3.580	0.000
z	0.000	0.000	3.822

Polar
3z²-r²	7.644
x²-y²	-7.321
xy	0.549
xz	0.000
yz	0.000

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

	x	y	z
x	10.179	0.149	0.000
y	0.149	6.454	0.000
z	0.000	0.000	6.009

<r²> (average value of r²) Å²

<r²>	145.721
(<r²>)^1/2	12.071

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.282588
Energy at 298.15K	-247.288082
HF Energy	-247.282588
Nuclear repulsion energy	158.317560

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 BLYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3045	14.60
2	A	3010	3000	3.78
3	A	2973	2963	31.34
4	A	2920	2910	47.36
5	A	2905	2895	29.99
6	A	2246	2239	0.03
7	A	1466	1461	8.64
8	A	1451	1446	6.88
9	A	1435	1430	3.17
10	A	1428	1423	2.27
11	A	1342	1337	12.67
12	A	1265	1261	4.74
13	A	1168	1164	8.40
14	A	1136	1132	2.75
15	A	1058	1054	121.16
16	A	992	988	14.35
17	A	873	870	33.23
18	A	855	852	15.42
19	A	573	571	1.60
20	A	372	371	2.57
21	A	345	344	1.20
22	A	238	238	10.08
23	A	167	166	2.86
24	A	109	109	8.33

Unscaled Zero Point Vibrational Energy (zpe) 16690.4 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 16633.7 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 BLYP/aug-cc-pVTZ

A	B	C
0.39637	0.10967	0.09287

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.611	-0.765	0.139
O2	1.080	0.443	-0.442
C3	-0.088	0.930	0.212
C4	-1.267	0.049	0.040
N5	-2.178	-0.658	-0.099
H6	2.521	-0.995	-0.422
H7	0.903	-1.601	0.046
H8	1.862	-0.613	1.201
H9	-0.308	1.908	-0.233
H10	0.084	1.074	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4425	2.4020	2.9931	3.7981	1.0928	1.0995	1.1016	3.3118	2.6553
O2	1.4425		1.4251	2.4283	3.4562	2.0354	2.1095	2.1041	2.0287	2.0987
C3	2.4020	1.4251		1.4817	2.6432	3.3037	2.7236	2.6764	1.0962	1.1041
C4	2.9931	2.4283	1.4817		1.1616	3.9560	2.7262	3.4026	2.1087	2.1082
N5	3.7981	3.4562	2.6432	1.1616		4.7217	3.2250	4.2440	3.1774	3.1704
H6	1.0928	2.0354	3.3037	3.9560	4.7217		1.7903	1.7925	4.0572	3.6280
H7	1.0995	2.1095	2.7236	2.7262	3.2250	1.7903		1.7968	3.7224	3.0631
H8	1.1016	2.1041	2.6764	3.4026	4.2440	1.7925	1.7968		3.6222	2.4533
H9	3.3118	2.0287	1.0962	2.1087	3.1774	4.0572	3.7224	3.6222		1.7830
H10	2.6553	2.0987	1.1041	2.1082	3.1704	3.6280	3.0631	2.4533	1.7830

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.779	O2	C1	H6	105.976
O2	C1	H7	111.450	O2	C1	H8	110.885
O2	C3	C4	113.301	O2	C3	H9	106.419
O2	C3	H10	111.521	C3	C4	N5	178.930
C4	C3	H9	108.851	C4	C3	H10	108.350
H6	C1	H7	109.495	H6	C1	H8	109.537
H7	C1	H8	109.430	H9	C3	H10	108.251

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.516
2	O	-0.471
3	C	0.110
4	C	0.142
5	N	-0.443
6	H	0.227
7	H	0.255
8	H	0.232
9	H	0.261
10	H	0.202

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

	x	y	z	Total
	2.628	1.307	1.398	3.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.097	-5.696	0.593
y	-5.696	-28.918	0.634
z	0.593	0.634	-30.498

Traceless
	x	y	z
x	-7.389	-5.696	0.593
y	-5.696	4.879	0.634
z	0.593	0.634	2.510

Polar
3z²-r²	5.020
x²-y²	-8.179
xy	-5.696
xz	0.593
yz	0.634

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

	x	y	z
x	8.784	0.377	0.153
y	0.377	7.175	0.150
z	0.153	0.150	6.092

<r²> (average value of r²) Å²

<r²>	126.050
(<r²>)^1/2	11.227

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: BLYP/aug-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: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)