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 PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-246.992255
Energy at 298.15K	-246.997671
HF Energy	-246.992255
Nuclear repulsion energy	155.778373

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3066	12.09
2	A'	2914	2896	58.91
3	A'	2895	2878	29.30
4	A'	2273	2259	0.28
5	A'	1426	1418	8.64
6	A'	1408	1399	6.01
7	A'	1392	1383	0.08
8	A'	1325	1317	27.17
9	A'	1160	1152	26.34
10	A'	1106	1100	143.21
11	A'	960	954	24.38
12	A'	927	921	9.40
13	A'	523	520	1.26
14	A'	365	363	1.45
15	A'	170	169	2.34
16	A"	2974	2956	43.38
17	A"	2926	2908	25.42
18	A"	1407	1398	8.92
19	A"	1188	1181	2.84
20	A"	1119	1113	2.43
21	A"	971	965	1.02
22	A"	349	347	1.02
23	A"	217	216	3.59
24	A"	85	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16582.2 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 16481.0 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.97437	0.08098	0.07701

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.143	-0.370	0.000
O2	-0.738	-0.628	0.000
C3	0.000	0.585	0.000
C4	1.437	0.284	0.000
N5	2.592	0.083	0.000
H6	-2.640	-1.354	0.000
H7	-2.449	0.198	0.905
H8	-2.449	0.198	-0.905
H9	-0.233	1.203	-0.899
H10	-0.233	1.203	0.899

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4281	2.3459	3.6387	4.7561	1.1022	1.1121	1.1121	2.6326	2.6326
O2	1.4281		1.4199	2.3583	3.4049	2.0354	2.1050	2.1050	2.1013	2.1013
C3	2.3459	1.4199		1.4680	2.6399	3.2752	2.6398	2.6398	1.1154	1.1154
C4	3.6387	2.3583	1.4680		1.1723	4.3932	3.9911	3.9911	2.1069	2.1069
N5	4.7561	3.4049	2.6399	1.1723		5.4252	5.1231	5.1231	3.1683	3.1683
H6	1.1022	2.0354	3.2752	4.3932	5.4252		1.8070	1.8070	3.6247	3.6247
H7	1.1121	2.1050	2.6398	3.9911	5.1231	1.8070		1.8107	3.0298	2.4337
H8	1.1121	2.1050	2.6398	3.9911	5.1231	1.8070	1.8107		2.4337	3.0298
H9	2.6326	2.1013	1.1154	2.1069	3.1683	3.6247	3.0298	2.4337		1.7986
H10	2.6326	2.1013	1.1154	2.1069	3.1683	3.6247	2.4337	3.0298	1.7986

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.911	O2	C1	H6	106.395
O2	C1	H7	111.319	O2	C1	H8	111.319
O2	C3	C4	109.485	O2	C3	H9	111.386
O2	C3	H10	111.386	C3	C4	N5	178.032
C4	C3	H9	108.514	C4	C3	H10	108.514
H6	C1	H7	109.382	H6	C1	H8	109.382
H7	C1	H8	108.992	H9	C3	H10	107.459

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.861
2	O	-0.516
3	C	0.923
4	C	-0.015
5	N	-0.258
6	H	-0.346
7	H	-0.129
8	H	-0.129
9	H	-0.195
10	H	-0.195

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

	x	y	z	Total
	-4.381	1.624	0.000	4.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.069	0.638	0.000
y	0.638	-29.918	0.000
z	0.000	0.000	-29.787

Traceless
	x	y	z
x	-7.216	0.638	0.000
y	0.638	3.510	0.000
z	0.000	0.000	3.706

Polar
3z²-r²	7.412
x²-y²	-7.151
xy	0.638
xz	0.000
yz	0.000

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

	x	y	z
x	10.213	0.075	0.000
y	0.075	6.392	0.000
z	0.000	0.000	5.976

<r²> (average value of r²) Å²

<r²>	145.157
(<r²>)^1/2	12.048

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-246.994446
Energy at 298.15K	-246.999937
HF Energy	-246.994446
Nuclear repulsion energy	158.645208

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3067	12.62
2	A	3037	3018	2.78
3	A	2995	2977	30.19
4	A	2924	2907	44.59
5	A	2915	2897	30.55
6	A	2252	2238	0.03
7	A	1424	1415	10.03
8	A	1408	1400	8.60
9	A	1397	1388	2.23
10	A	1385	1376	5.73
11	A	1307	1299	10.57
12	A	1244	1237	5.92
13	A	1153	1146	23.28
14	A	1120	1113	6.39
15	A	1097	1090	106.19
16	A	976	970	7.35
17	A	909	904	29.48
18	A	877	872	11.58
19	A	577	573	1.84
20	A	375	372	2.88
21	A	338	336	0.74
22	A	237	236	9.08
23	A	166	165	3.24
24	A	108	107	7.93

Unscaled Zero Point Vibrational Energy (zpe) 16652.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 16550.8 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.39134	0.11186	0.09412

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.782	0.138
O2	1.091	0.440	-0.438
C3	-0.066	0.939	0.209
C4	-1.249	0.065	0.039
N5	-2.168	-0.652	-0.099
H6	2.492	-1.037	-0.405
H7	0.830	-1.603	0.018
H8	1.796	-0.649	1.217
H9	-0.283	1.925	-0.241
H10	0.103	1.082	1.301

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4328	2.3737	2.9425	3.7453	1.1023	1.1098	1.1116	3.3012	2.6406
O2	1.4328		1.4164	2.4172	3.4535	2.0365	2.1091	2.1038	2.0329	2.1012
C3	2.3737	1.4164		1.4806	2.6538	3.2903	2.7013	2.6471	1.1059	1.1145
C4	2.9425	2.4172	1.4806		1.1734	3.9252	2.6647	3.3425	2.1151	2.1108
N5	3.7453	3.4535	2.6538	1.1734		4.6863	3.1473	4.1774	3.1959	3.1817
H6	1.1023	2.0365	3.2903	3.9252	4.6863		1.8062	1.8075	4.0627	3.6209
H7	1.1098	2.1091	2.7013	2.6647	3.1473	1.8062		1.8117	3.7082	3.0629
H8	1.1116	2.1038	2.6471	3.3425	4.1774	1.8075	1.8117		3.6165	2.4231
H9	3.3012	2.0329	1.1059	2.1151	3.1959	4.0627	3.7082	3.6165		1.7999
H10	2.6406	2.1012	1.1145	2.1108	3.1817	3.6209	3.0629	2.4231	1.7999

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.842	O2	C1	H6	106.164
O2	C1	H7	111.464	O2	C1	H8	110.930
O2	C3	C4	113.081	O2	C3	H9	106.757
O2	C3	H10	111.687	C3	C4	N5	178.543
C4	C3	H9	108.853	C4	C3	H10	108.023
H6	C1	H7	109.474	H6	C1	H8	109.461
H7	C1	H8	109.286	H9	C3	H10	108.311

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.881
2	O	-0.500
3	C	0.931
4	C	0.084
5	N	-0.303
6	H	-0.340
7	H	-0.149
8	H	-0.142
9	H	-0.312
10	H	-0.149

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

	x	y	z	Total
	2.594	1.318	1.339	3.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.925	-5.524	0.558
y	-5.524	-28.629	0.598
z	0.558	0.598	-30.371

Traceless
	x	y	z
x	-7.425	-5.524	0.558
y	-5.524	5.019	0.598
z	0.558	0.598	2.406

Polar
3z²-r²	4.812
x²-y²	-8.296
xy	-5.524
xz	0.558
yz	0.598

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

	x	y	z
x	8.757	0.415	0.168
y	0.415	7.185	0.170
z	0.168	0.170	6.054

<r²> (average value of r²) Å²

<r²>	124.573
(<r²>)^1/2	11.161

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)