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 LSDA/6-31G*

	hartrees
Energy at 0K	-245.920457
Energy at 298.15K	-245.926006
HF Energy	-245.920457
Nuclear repulsion energy	157.853271

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3040	9.30
2	A'	2912	2858	47.70
3	A'	2878	2824	27.10
4	A'	2343	2299	0.66
5	A'	1479	1451	7.44
6	A'	1446	1419	15.38
7	A'	1429	1402	0.07
8	A'	1365	1340	28.70
9	A'	1226	1203	146.38
10	A'	1172	1150	15.94
11	A'	1032	1012	34.30
12	A'	958	941	4.86
13	A'	548	537	1.23
14	A'	377	370	1.83
15	A'	176	173	2.19
16	A"	2963	2908	43.88
17	A"	2896	2842	32.28
18	A"	1439	1413	13.67
19	A"	1217	1194	4.99
20	A"	1152	1131	1.54
21	A"	996	977	0.41
22	A"	380	372	1.25
23	A"	243	239	3.70
24	A"	94	92	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16908.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16592.4 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 LSDA/6-31G*

A	B	C
0.99984	0.08334	0.07927

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.106	-0.327	0.000
O2	-0.739	-0.613	0.000
C3	0.000	0.564	0.000
C4	1.418	0.260	0.000
N5	2.564	0.044	0.000
H6	-2.641	-1.288	0.000
H7	-2.405	0.254	0.900
H8	-2.405	0.254	-0.900
H9	-0.230	1.196	-0.893
H10	-0.230	1.196	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3968	2.2866	3.5727	4.6843	1.1005	1.1125	1.1125	2.5758	2.5758
O2	1.3968		1.3901	2.3271	3.3672	2.0186	2.0832	2.0832	2.0803	2.0803
C3	2.2866	1.3901		1.4508	2.6160	3.2261	2.5867	2.5867	1.1171	1.1171
C4	3.5727	2.3271	1.4508		1.1654	4.3447	3.9281	3.9281	2.0949	2.0949
N5	4.6843	3.3672	2.6160	1.1654		5.3727	5.0541	5.0541	3.1504	3.1504
H6	1.1005	2.0186	3.2261	4.3447	5.3727		1.8016	1.8016	3.5751	3.5751
H7	1.1125	2.0832	2.5867	3.9281	5.0541	1.8016		1.8006	2.9722	2.3704
H8	1.1125	2.0832	2.5867	3.9281	5.0541	1.8016	1.8006		2.3704	2.9722
H9	2.5758	2.0803	1.1171	2.0949	3.1504	3.5751	2.9722	2.3704		1.7854
H10	2.5758	2.0803	1.1171	2.0949	3.1504	3.5751	2.3704	2.9722	1.7854

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.265	O2	C1	H6	107.267
O2	C1	H7	111.740	O2	C1	H8	111.740
O2	C3	C4	109.978	O2	C3	H9	111.676
O2	C3	H10	111.676	C3	C4	N5	178.541
C4	C3	H9	108.636	C4	C3	H10	108.636
H6	C1	H7	108.996	H6	C1	H8	108.996
H7	C1	H8	108.046	H9	C3	H10	106.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.321
2	O	-0.364
3	C	-0.178
4	C	0.347
5	N	-0.429
6	H	0.209
7	H	0.167
8	H	0.167
9	H	0.201
10	H	0.201

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

	x	y	z	Total
	-4.192	1.668	0.000	4.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.542	0.734	0.000
y	0.734	-28.977	0.000
z	0.000	0.000	-29.097

Traceless
	x	y	z
x	-6.505	0.734	0.000
y	0.734	3.342	0.000
z	0.000	0.000	3.163

Polar
3z²-r²	6.325
x²-y²	-6.565
xy	0.734
xz	0.000
yz	0.000

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

	x	y	z
x	8.266	-0.023	0.000
y	-0.023	4.745	0.000
z	0.000	0.000	4.505

<r²> (average value of r²) Å²

<r²>	141.035
(<r²>)^1/2	11.876

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-245.923834
Energy at 298.15K	-245.929467
HF Energy	-245.923834
Nuclear repulsion energy	161.201155

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3043	9.32
2	A	3037	2980	2.00
3	A	2986	2930	28.08
4	A	2925	2870	39.06
5	A	2895	2840	28.37
6	A	2321	2277	0.20
7	A	1470	1442	11.77
8	A	1442	1415	10.77
9	A	1435	1408	5.07
10	A	1415	1388	10.40
11	A	1343	1318	8.39
12	A	1270	1246	13.16
13	A	1215	1192	113.82
14	A	1163	1141	12.93
15	A	1151	1130	2.07
16	A	1002	984	18.86
17	A	976	958	16.72
18	A	915	898	14.00
19	A	602	590	2.76
20	A	388	380	2.38
21	A	359	352	1.30
22	A	258	253	7.82
23	A	181	178	5.16
24	A	123	121	8.43

Unscaled Zero Point Vibrational Energy (zpe) 16985.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16668.3 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 LSDA/6-31G*

A	B	C
0.39264	0.11831	0.09853

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	-0.791	0.136
O2	1.085	0.426	-0.432
C3	-0.039	0.941	0.200
C4	-1.215	0.086	0.039
N5	-2.116	-0.642	-0.099
H6	2.391	-1.116	-0.407
H7	0.706	-1.570	0.039
H8	1.736	-0.672	1.214
H9	-0.245	1.932	-0.243
H10	0.130	1.090	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4023	2.3122	2.8460	3.6179	1.1003	1.1103	1.1119	3.2516	2.5941
O2	1.4023		1.3890	2.3721	3.3909	2.0208	2.0850	2.0826	2.0187	2.0807
C3	2.3122	1.3890		1.4628	2.6286	3.2418	2.6243	2.6048	1.1049	1.1162
C4	2.8460	2.3721	1.4628		1.1666	3.8272	2.5358	3.2658	2.1046	2.0953
N5	3.6179	3.3909	2.6286	1.1666		4.5427	2.9739	4.0705	3.1855	3.1597
H6	1.1003	2.0208	3.2418	3.8272	4.5427		1.8014	1.8032	4.0337	3.5875
H7	1.1103	2.0850	2.6243	2.5358	2.9739	1.8014		1.8021	3.6399	2.9964
H8	1.1119	2.0826	2.6048	3.2658	4.0705	1.8032	1.8021		3.5824	2.3859
H9	3.2516	2.0187	1.1049	2.1046	3.1855	4.0337	3.6399	3.5824		1.7920
H10	2.5941	2.0807	1.1162	2.0953	3.1597	3.5875	2.9964	2.3859	1.7920

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.860	O2	C1	H6	107.091
O2	C1	H7	111.638	O2	C1	H8	111.334
O2	C3	C4	112.539	O2	C3	H9	107.539
O2	C3	H10	111.847	C3	C4	N5	177.106
C4	C3	H9	109.306	C4	C3	H10	107.910
H6	C1	H7	109.159	H6	C1	H8	109.194
H7	C1	H8	108.380	H9	C3	H10	107.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	O	-0.352
3	C	-0.207
4	C	0.332
5	N	-0.427
6	H	0.205
7	H	0.192
8	H	0.166
9	H	0.235
10	H	0.201

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

	x	y	z	Total
	2.384	1.271	1.286	2.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.653	-5.310	0.477
y	-5.310	-27.569	0.509
z	0.477	0.509	-29.499

Traceless
	x	y	z
x	-7.119	-5.310	0.477
y	-5.310	5.007	0.509
z	0.477	0.509	2.113

Polar
3z²-r²	4.225
x²-y²	-8.084
xy	-5.310
xz	0.477
yz	0.509

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

	x	y	z
x	6.900	0.458	0.208
y	0.458	5.669	0.248
z	0.208	0.248	4.474

<r²> (average value of r²) Å²

<r²>	119.405
(<r²>)^1/2	10.927

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)