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 B3PW91/6-31G*

	hartrees
Energy at 0K	-247.158663
Energy at 298.15K	-247.164235
HF Energy	-247.158663
Nuclear repulsion energy	157.140465

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3034	17.72
2	A'	3008	2878	54.60
3	A'	2990	2861	25.33
4	A'	2391	2287	0.46
5	A'	1540	1473	4.27
6	A'	1517	1452	8.94
7	A'	1497	1432	0.76
8	A'	1426	1364	41.64
9	A'	1237	1184	61.92
10	A'	1184	1133	118.57
11	A'	1017	973	33.69
12	A'	962	920	6.72
13	A'	551	527	1.53
14	A'	379	363	2.15
15	A'	181	174	2.30
16	A"	3063	2930	52.40
17	A"	3019	2889	35.71
18	A"	1512	1447	8.71
19	A"	1271	1216	3.51
20	A"	1191	1139	2.69
21	A"	1040	995	1.33
22	A"	382	365	1.79
23	A"	234	224	4.55
24	A"	89	85	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17426.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16671.5 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 B3PW91/6-31G*

A	B	C
0.99122	0.08225	0.07820

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.127	-0.358	0.000
O2	-0.738	-0.607	0.000
C3	0.000	0.585	0.000
C4	1.432	0.270	0.000
N5	2.572	0.056	0.000
H6	-2.619	-1.332	0.000
H7	-2.439	0.203	0.895
H8	-2.439	0.203	-0.895
H9	-0.220	1.203	-0.888
H10	-0.220	1.203	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4112	2.3263	3.6141	4.7168	1.0917	1.1013	1.1013	2.6187	2.6187
O2	1.4112		1.4018	2.3408	3.3753	2.0162	2.0861	2.0861	2.0811	2.0811
C3	2.3263	1.4018		1.4666	2.6259	3.2457	2.6258	2.6258	1.1038	1.1038
C4	3.6141	2.3408	1.4666		1.1596	4.3568	3.9741	3.9741	2.0952	2.0952
N5	4.7168	3.3753	2.6259	1.1596		5.3732	5.0924	5.0924	3.1468	3.1468
H6	1.0917	2.0162	3.2457	4.3568	5.3732		1.7863	1.7863	3.6010	3.6010
H7	1.1013	2.0861	2.6258	3.9741	5.0924	1.7863		1.7892	3.0163	2.4333
H8	1.1013	2.0861	2.6258	3.9741	5.0924	1.7863	1.7892		2.4333	3.0163
H9	2.6187	2.0811	1.1038	2.0952	3.1468	3.6010	3.0163	2.4333		1.7756
H10	2.6187	2.0811	1.1038	2.0952	3.1468	3.6010	2.4333	3.0163	1.7756

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.581	O2	C1	H6	106.629
O2	C1	H7	111.665	O2	C1	H8	111.665
O2	C3	C4	109.362	O2	C3	H9	111.767
O2	C3	H10	111.767	C3	C4	N5	178.292
C4	C3	H9	108.369	C4	C3	H10	108.369
H6	C1	H7	109.084	H6	C1	H8	109.084
H7	C1	H8	108.646	H9	C3	H10	107.082

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.264
2	O	-0.445
3	C	-0.108
4	C	0.373
5	N	-0.476
6	H	0.201
7	H	0.161
8	H	0.161
9	H	0.198
10	H	0.198

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

	x	y	z	Total
	-4.318	1.759	0.000	4.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.497	0.694	0.000
y	0.694	-28.772	0.000
z	0.000	0.000	-28.884

Traceless
	x	y	z
x	-6.669	0.694	0.000
y	0.694	3.419	0.000
z	0.000	0.000	3.250

Polar
3z²-r²	6.500
x²-y²	-6.726
xy	0.694
xz	0.000
yz	0.000

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

	x	y	z
x	7.953	-0.007	0.000
y	-0.007	4.604	0.000
z	0.000	0.000	4.341

<r²> (average value of r²) Å²

<r²>	142.512
(<r²>)^1/2	11.938

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-247.161212
Energy at 298.15K	-247.166863
HF Energy	-247.161212
Nuclear repulsion energy	159.882476

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3036	18.48
2	A	3125	2990	5.41
3	A	3086	2953	37.94
4	A	3020	2889	44.97
5	A	3012	2881	28.48
6	A	2373	2270	0.12
7	A	1532	1465	10.27
8	A	1514	1448	7.58
9	A	1503	1438	2.68
10	A	1489	1425	2.56
11	A	1403	1342	16.20
12	A	1323	1265	8.48
13	A	1230	1177	54.99
14	A	1192	1140	15.70
15	A	1178	1127	84.48
16	A	1039	994	7.29
17	A	965	923	30.97
18	A	909	870	19.28
19	A	602	576	2.04
20	A	392	375	2.41
21	A	366	350	1.53
22	A	255	244	10.55
23	A	176	168	3.62
24	A	118	113	8.81

Unscaled Zero Point Vibrational Energy (zpe) 17487.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16730.1 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 B3PW91/6-31G*

A	B	C
0.40431	0.11212	0.09494

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.574	-0.763	0.136
O2	1.076	0.431	-0.439
C3	-0.063	0.923	0.208
C4	-1.248	0.056	0.038
N5	-2.167	-0.640	-0.096
H6	2.476	-1.022	-0.423
H7	0.850	-1.586	0.055
H8	1.834	-0.618	1.196
H9	-0.281	1.903	-0.229
H10	0.105	1.063	1.289

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4160	2.3514	2.9411	3.7508	1.0917	1.0988	1.1007	3.2682	2.6119
O2	1.4160		1.3991	2.4023	3.4325	2.0177	2.0886	2.0851	2.0124	2.0802
C3	2.3514	1.3991		1.4783	2.6387	3.2597	2.6742	2.6361	1.0947	1.1029
C4	2.9411	2.4023	1.4783		1.1605	3.9046	2.6651	3.3611	2.1017	2.0999
N5	3.7508	3.4325	2.6387	1.1605		4.6701	3.1661	4.2048	3.1688	3.1593
H6	1.0917	2.0177	3.2597	3.9046	4.6701		1.7855	1.7873	4.0235	3.5911
H7	1.0988	2.0886	2.6742	2.6651	3.1661	1.7855		1.7903	3.6782	3.0155
H8	1.1007	2.0851	2.6361	3.3611	4.2048	1.7873	1.7903		3.5857	2.4132
H9	3.2682	2.0124	1.0947	2.1017	3.1688	4.0235	3.6782	3.5857		1.7774
H10	2.6119	2.0802	1.1029	2.0999	3.1593	3.5911	3.0155	2.4132	1.7774

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.286	O2	C1	H6	106.423
O2	C1	H7	111.684	O2	C1	H8	111.276
O2	C3	C4	113.176	O2	C3	H9	106.968
O2	C3	H10	111.949	C3	C4	N5	179.017
C4	C3	H9	108.620	C4	C3	H10	108.004
H6	C1	H7	109.197	H6	C1	H8	109.221
H7	C1	H8	108.973	H9	C3	H10	107.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.281
2	O	-0.436
3	C	-0.136
4	C	0.357
5	N	-0.474
6	H	0.197
7	H	0.184
8	H	0.160
9	H	0.230
10	H	0.199

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

	x	y	z	Total
	2.526	1.221	1.411	3.140
CHELPG
AIM
ESP	4.330	1.795	0.000	4.688

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.701	-5.514	0.574
y	-5.514	-27.576	0.565
z	0.574	0.565	-29.335

Traceless
	x	y	z
x	-7.246	-5.514	0.574
y	-5.514	4.942	0.565
z	0.574	0.565	2.304

Polar
3z²-r²	4.607
x²-y²	-8.125
xy	-5.514
xz	0.574
yz	0.565

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

	x	y	z
x	6.760	0.492	0.187
y	0.492	5.402	0.214
z	0.187	0.214	4.329

<r²> (average value of r²) Å²

<r²>	122.953
(<r²>)^1/2	11.088

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)