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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-247.231348
Energy at 298.15K	-247.236954
HF Energy	-247.231348
Nuclear repulsion energy	157.744861

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3172	21.38
2	A'	3004	3004	57.47
3	A'	2997	2997	29.20
4	A'	2414	2414	0.51
5	A'	1538	1538	7.07
6	A'	1516	1516	8.87
7	A'	1503	1503	1.65
8	A'	1443	1443	38.39
9	A'	1256	1256	61.57
10	A'	1195	1195	131.68
11	A'	1027	1027	39.47
12	A'	966	966	7.07
13	A'	559	559	1.68
14	A'	393	393	1.95
15	A'	186	186	2.44
16	A"	3056	3056	54.65
17	A"	3031	3031	42.17
18	A"	1511	1511	11.54
19	A"	1294	1294	4.21
20	A"	1200	1200	3.41
21	A"	1041	1041	2.23
22	A"	381	381	1.71
23	A"	221	221	4.72
24	A"	87	87	0.03

Unscaled Zero Point Vibrational Energy (zpe) 17495.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17495.2 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 wB97X-D/6-311G*

A	B	C
0.99867	0.08282	0.07876

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.120	-0.361	0.000
O2	-0.734	-0.604	0.000
C3	0.000	0.584	0.000
C4	1.431	0.271	0.000
N5	2.560	0.058	0.000
H6	-2.609	-1.334	0.000
H7	-2.430	0.198	0.893
H8	-2.430	0.198	-0.893
H9	-0.219	1.197	-0.887
H10	-0.219	1.197	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4074	2.3217	3.6073	4.6987	1.0883	1.0986	1.0986	2.6135	2.6135
O2	1.4074		1.3963	2.3350	3.3594	2.0125	2.0779	2.0779	2.0723	2.0723
C3	2.3217	1.3963		1.4649	2.6130	3.2384	2.6180	2.6180	1.1004	1.1004
C4	3.6073	2.3350	1.4649		1.1484	4.3475	3.9640	3.9640	2.0900	2.0900
N5	4.6987	3.3594	2.6130	1.1484		5.3531	5.0711	5.0711	3.1314	3.1314
H6	1.0883	2.0125	3.2384	4.3475	5.3531		1.7820	1.7820	3.5924	3.5924
H7	1.0986	2.0779	2.6180	3.9640	5.0711	1.7820		1.7869	3.0097	2.4264
H8	1.0986	2.0779	2.6180	3.9640	5.0711	1.7820	1.7869		2.4264	3.0097
H9	2.6135	2.0723	1.1004	2.0900	3.1314	3.5924	3.0097	2.4264		1.7744
H10	2.6135	2.0723	1.1004	2.0900	3.1314	3.5924	2.4264	3.0097	1.7744

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.806	O2	C1	H6	106.793
O2	C1	H7	111.436	O2	C1	H8	111.436
O2	C3	C4	109.371	O2	C3	H9	111.658
O2	C3	H10	111.658	C3	C4	N5	178.332
C4	C3	H9	108.283	C4	C3	H10	108.283
H6	C1	H7	109.143	H6	C1	H8	109.143
H7	C1	H8	108.831	H9	C3	H10	107.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	O	-0.317
3	C	-0.218
4	C	0.099
5	N	-0.237
6	H	0.242
7	H	0.206
8	H	0.206
9	H	0.239
10	H	0.239

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

	x	y	z	Total
	-4.425	1.803	0.000	4.778
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.084	0.726	0.000
y	0.726	-29.164	0.000
z	0.000	0.000	-29.111

Traceless
	x	y	z
x	-6.947	0.726	0.000
y	0.726	3.433	0.000
z	0.000	0.000	3.513

Polar
3z²-r²	7.027
x²-y²	-6.920
xy	0.726
xz	0.000
yz	0.000

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

	x	y	z
x	8.001	-0.016	0.000
y	-0.016	4.830	0.000
z	0.000	0.000	4.557

<r²> (average value of r²) Å²

<r²>	141.898
(<r²>)^1/2	11.912

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-247.234236
Energy at 298.15K	-247.239974
HF Energy	-247.234236
Nuclear repulsion energy	160.554479

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3171	22.51
2	A	3139	3139	6.43
3	A	3079	3079	44.14
4	A	3021	3021	40.35
5	A	3014	3014	40.10
6	A	2396	2396	0.15
7	A	1534	1534	11.88
8	A	1516	1516	13.69
9	A	1512	1512	0.53
10	A	1498	1498	3.45
11	A	1419	1419	16.48
12	A	1344	1344	8.96
13	A	1249	1249	59.89
14	A	1205	1205	12.39
15	A	1191	1191	91.85
16	A	1052	1052	7.68
17	A	973	973	35.81
18	A	908	908	22.60
19	A	611	611	1.61
20	A	408	408	2.84
21	A	372	372	1.26
22	A	264	264	11.23
23	A	183	183	3.80
24	A	122	122	8.91

Unscaled Zero Point Vibrational Energy (zpe) 17589.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17589.0 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 wB97X-D/6-311G*

A	B	C
0.40448	0.11361	0.09582

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.767	0.133
O2	1.076	0.433	-0.429
C3	-0.062	0.926	0.205
C4	-1.244	0.054	0.034
N5	-2.151	-0.639	-0.094
H6	2.473	-1.017	-0.405
H7	0.838	-1.584	0.021
H8	1.792	-0.638	1.199
H9	-0.281	1.898	-0.238
H10	0.099	1.068	1.283

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4121	2.3465	2.9241	3.7214	1.0883	1.0965	1.0981	3.2613	2.6133
O2	1.4121		1.3928	2.3957	3.4173	2.0141	2.0811	2.0768	2.0059	2.0715
C3	2.3465	1.3928		1.4783	2.6275	3.2518	2.6731	2.6214	1.0908	1.0996
C4	2.9241	2.3957	1.4783		1.1493	3.8929	2.6494	3.3245	2.0981	2.0956
N5	3.7214	3.4173	2.6275	1.1493		4.6501	3.1375	4.1502	3.1556	3.1427
H6	1.0883	2.0141	3.2518	3.8929	4.6501		1.7820	1.7836	4.0140	3.5828
H7	1.0965	2.0811	2.6731	2.6494	3.1375	1.7820		1.7871	3.6673	3.0293
H8	1.0981	2.0768	2.6214	3.3245	4.1502	1.7836	1.7871		3.5771	2.4053
H9	3.2613	2.0059	1.0908	2.0981	3.1556	4.0140	3.6673	3.5771		1.7741
H10	2.6133	2.0715	1.0996	2.0956	3.1427	3.5828	3.0293	2.4053	1.7741

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.559	O2	C1	H6	106.604
O2	C1	H7	111.491	O2	C1	H8	111.035
O2	C3	C4	113.081	O2	C3	H9	107.114
O2	C3	H10	111.896	C3	C4	N5	179.024
C4	C3	H9	108.567	C4	C3	H10	107.852
H6	C1	H7	109.300	H6	C1	H8	109.319
H7	C1	H8	109.038	H9	C3	H10	108.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	O	-0.310
3	C	-0.261
4	C	0.095
5	N	-0.241
6	H	0.236
7	H	0.231
8	H	0.203
9	H	0.268
10	H	0.246

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

	x	y	z	Total
	2.554	1.248	1.425	3.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.219	-5.656	0.636
y	-5.656	-27.906	0.604
z	0.636	0.604	-29.667

Traceless
	x	y	z
x	-7.433	-5.656	0.636
y	-5.656	5.037	0.604
z	0.636	0.604	2.396

Polar
3z²-r²	4.791
x²-y²	-8.313
xy	-5.656
xz	0.636
yz	0.604

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

	x	y	z
x	6.837	0.460	0.169
y	0.460	5.604	0.227
z	0.169	0.227	4.557

<r²> (average value of r²) Å²

<r²>	122.189
(<r²>)^1/2	11.054

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: wB97X-D/6-311G*

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: wB97X-D/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)