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/STO-3G

	hartrees
Energy at 0K	-242.717349
Energy at 298.15K	-242.722636
HF Energy	-242.717349
Nuclear repulsion energy	153.585980

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3063	2.09
2	A'	3196	2862	13.57
3	A'	3163	2833	13.38
4	A'	2334	2090	20.65
5	A'	1634	1463	9.69
6	A'	1592	1426	6.14
7	A'	1541	1380	3.62
8	A'	1406	1259	19.35
9	A'	1231	1102	0.31
10	A'	1199	1073	34.95
11	A'	1023	916	4.66
12	A'	969	868	2.11
13	A'	539	483	0.53
14	A'	400	358	0.62
15	A'	167	150	1.13
16	A"	3325	2978	7.92
17	A"	3237	2899	1.99
18	A"	1595	1428	10.65
19	A"	1234	1105	1.85
20	A"	1170	1048	0.76
21	A"	1032	924	0.00
22	A"	366	328	0.27
23	A"	265	237	2.44
24	A"	94	84	0.03

Unscaled Zero Point Vibrational Energy (zpe) 18066.6 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 16178.6 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/STO-3G

A	B	C
0.91605	0.07977	0.07553

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.159	-0.257	0.000
O2	-0.761	-0.669	0.000
C3	0.000	0.580	0.000
C4	1.451	0.252	0.000
N5	2.628	-0.003	0.000
H6	-2.757	-1.187	0.000
H7	-2.424	0.343	0.901
H8	-2.424	0.343	-0.901
H9	-0.225	1.211	-0.901
H10	-0.225	1.211	0.901

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4572	2.3156	3.6460	4.7936	1.1062	1.1140	1.1140	2.5892	2.5892
O2	1.4572		1.4626	2.3964	3.4539	2.0621	2.1444	2.1444	2.1518	2.1518
C3	2.3156	1.4626		1.4880	2.6918	3.2750	2.5967	2.5967	1.1225	1.1225
C4	3.6460	2.3964	1.4880		1.2038	4.4476	3.9794	3.9794	2.1313	2.1313
N5	4.7936	3.4539	2.6918	1.2038		5.5136	5.1430	5.1430	3.2289	3.2289
H6	1.1062	2.0621	3.2750	4.4476	5.5136		1.8066	1.8066	3.6016	3.6016
H7	1.1140	2.1444	2.5967	3.9794	5.1430	1.8066		1.8016	2.9719	2.3634
H8	1.1140	2.1444	2.5967	3.9794	5.1430	1.8066	1.8016		2.3634	2.9719
H9	2.5892	2.1518	1.1225	2.1313	3.2289	3.6016	2.9719	2.3634		1.8021
H10	2.5892	2.1518	1.1225	2.1313	3.2289	3.6016	2.3634	2.9719	1.8021

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	104.948	O2	C1	H6	106.306
O2	C1	H7	112.339	O2	C1	H8	112.339
O2	C3	C4	108.615	O2	C3	H9	112.021
O2	C3	H10	112.021	C3	C4	N5	179.465
C4	C3	H9	108.653	C4	C3	H10	108.653
H6	C1	H7	108.923	H6	C1	H8	108.923
H7	C1	H8	107.923	H9	C3	H10	106.777

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.192
2	O	-0.148
3	C	-0.096
4	C	0.064
5	N	-0.167
6	H	0.113
7	H	0.093
8	H	0.093
9	H	0.120
10	H	0.120

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

	x	y	z	Total
	-3.467	1.669	0.000	3.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.793	0.282	0.000
y	0.282	-26.767	0.000
z	0.000	0.000	-26.633

Traceless
	x	y	z
x	-6.093	0.282	0.000
y	0.282	2.946	0.000
z	0.000	0.000	3.147

Polar
3z²-r²	6.295
x²-y²	-6.026
xy	0.282
xz	0.000
yz	0.000

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

	x	y	z
x	5.355	-0.017	0.000
y	-0.017	2.409	0.000
z	0.000	0.000	2.038

<r²> (average value of r²) Å²

<r²>	145.174
(<r²>)^1/2	12.049

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-242.721569
Energy at 298.15K	-242.726895
HF Energy	-242.721569
Nuclear repulsion energy	156.939800

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3068	1.57
2	A	3341	2992	3.89
3	A	3339	2990	5.28
4	A	3205	2870	10.23
5	A	3195	2861	3.82
6	A	2307	2066	18.93
7	A	1628	1458	11.12
8	A	1593	1426	9.37
9	A	1546	1384	6.81
10	A	1536	1376	2.10
11	A	1397	1251	10.45
12	A	1327	1188	3.41
13	A	1213	1087	0.99
14	A	1199	1074	40.48
15	A	1169	1046	0.54
16	A	1040	931	1.68
17	A	977	875	7.64
18	A	902	808	12.69
19	A	594	532	0.66
20	A	413	370	2.12
21	A	343	307	0.50
22	A	258	231	3.25
23	A	170	152	4.42
24	A	120	108	5.25

Unscaled Zero Point Vibrational Energy (zpe) 18118.7 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 16225.3 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/STO-3G

A	B	C
0.37133	0.11212	0.09406

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	-0.829	0.152
O2	1.143	0.442	-0.479
C3	-0.016	0.953	0.232
C4	-1.241	0.099	0.056
N5	-2.183	-0.629	-0.126
H6	2.373	-1.215	-0.391
H7	0.663	-1.569	0.079
H8	1.750	-0.703	1.228
H9	-0.223	1.964	-0.186
H10	0.168	1.057	1.333

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4603	2.3349	2.8869	3.6901	1.1058	1.1129	1.1133	3.2943	2.5891
O2	1.4603		1.4528	2.4676	3.5125	2.0651	2.1411	2.1422	2.0665	2.1480
C3	2.3349	1.4528		1.5037	2.7072	3.2859	2.6165	2.6177	1.1139	1.1212
C4	2.8869	2.4676	1.5037		1.2047	3.8717	2.5319	3.3113	2.1389	2.1294
N5	3.6901	3.5125	2.7072	1.2047		4.6014	3.0046	4.1605	3.2518	3.2405
H6	1.1058	2.0651	3.2859	3.8717	4.6014		1.8082	1.8085	4.1097	3.6059
H7	1.1129	2.1411	2.6165	2.5319	3.0046	1.8082		1.8032	3.6525	2.9526
H8	1.1133	2.1422	2.6177	3.3113	4.1605	1.8085	1.8032		3.6064	2.3695
H9	3.2943	2.0665	1.1139	2.1389	3.2518	4.1097	3.6525	3.6064		1.8122
H10	2.5891	2.1480	1.1212	2.1294	3.2405	3.6059	2.9526	2.3695	1.8122

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	106.547	O2	C1	H6	106.354
O2	C1	H7	111.918	O2	C1	H8	111.984
O2	C3	C4	113.142	O2	C3	H9	106.497
O2	C3	H10	112.491	C3	C4	N5	176.571
C4	C3	H9	108.682	C4	C3	H10	107.538
H6	C1	H7	109.168	H6	C1	H8	109.170
H7	C1	H8	108.187	H9	C3	H10	108.348

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	O	-0.145
3	C	-0.096
4	C	0.045
5	N	-0.175
6	H	0.112
7	H	0.104
8	H	0.094
9	H	0.136
10	H	0.119

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

	x	y	z	Total
	2.078	0.949	1.272	2.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.020	-4.176	0.464
y	-4.176	-25.812	0.407
z	0.464	0.407	-26.977

Traceless
	x	y	z
x	-6.625	-4.176	0.464
y	-4.176	4.186	0.407
z	0.464	0.407	2.439

Polar
3z²-r²	4.877
x²-y²	-7.208
xy	-4.176
xz	0.464
yz	0.407

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

	x	y	z
x	4.293	0.275	0.101
y	0.275	3.166	0.124
z	0.101	0.124	2.164

<r²> (average value of r²) Å²

<r²>	122.757
(<r²>)^1/2	11.080

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)