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/cc-pVDZ

	hartrees
Energy at 0K	-247.174274
Energy at 298.15K	-247.179826
HF Energy	-247.174274
Nuclear repulsion energy	157.022369

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3047	13.78
2	A'	2987	2883	54.03
3	A'	2974	2870	24.97
4	A'	2382	2299	0.73
5	A'	1487	1435	5.72
6	A'	1463	1411	8.42
7	A'	1450	1399	1.04
8	A'	1390	1342	44.25
9	A'	1219	1176	94.73
10	A'	1176	1135	91.79
11	A'	1014	979	33.55
12	A'	959	926	6.25
13	A'	550	531	1.26
14	A'	375	362	1.69
15	A'	180	173	1.96
16	A"	3049	2942	48.07
17	A"	3008	2903	33.70
18	A"	1455	1404	8.74
19	A"	1241	1197	3.75
20	A"	1163	1122	3.00
21	A"	1014	979	1.42
22	A"	377	364	1.07
23	A"	224	216	3.99
24	A"	85	82	0.04

Unscaled Zero Point Vibrational Energy (zpe) 17189.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16587.9 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/cc-pVDZ

A	B	C
0.98941	0.08219	0.07816

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.359	0.000
O2	-0.738	-0.607	0.000
C3	0.000	0.583	0.000
C4	1.432	0.271	0.000
N5	2.573	0.058	0.000
H6	-2.624	-1.338	0.000
H7	-2.443	0.205	0.898
H8	-2.443	0.205	-0.898
H9	-0.217	1.207	-0.892
H10	-0.217	1.207	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4100	2.3256	3.6133	4.7172	1.0977	1.1076	1.1076	2.6252	2.6252
O2	1.4100		1.4007	2.3407	3.3767	2.0228	2.0915	2.0915	2.0874	2.0874
C3	2.3256	1.4007		1.4657	2.6261	3.2521	2.6300	2.6300	1.1099	1.1099
C4	3.6133	2.3407	1.4657		1.1607	4.3634	3.9780	3.9780	2.0957	2.0957
N5	4.7172	3.3767	2.6261	1.1607		5.3810	5.0975	5.0975	3.1467	3.1467
H6	1.0977	2.0228	3.2521	4.3634	5.3810		1.7947	1.7947	3.6141	3.6141
H7	1.1076	2.0915	2.6300	3.9780	5.0975	1.7947		1.7969	3.0267	2.4402
H8	1.1076	2.0915	2.6300	3.9780	5.0975	1.7947	1.7969		2.4402	3.0267
H9	2.6252	2.0874	1.1099	2.0957	3.1467	3.6141	3.0267	2.4402		1.7844
H10	2.6252	2.0874	1.1099	2.0957	3.1467	3.6141	2.4402	3.0267	1.7844

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.663	O2	C1	H6	106.878
O2	C1	H7	111.790	O2	C1	H8	111.790
O2	C3	C4	109.475	O2	C3	H9	111.978
O2	C3	H10	111.978	C3	C4	N5	178.285
C4	C3	H9	108.123	C4	C3	H10	108.123
H6	C1	H7	108.944	H6	C1	H8	108.944
H7	C1	H8	108.423	H9	C3	H10	107.005

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.064
2	O	-0.311
3	C	0.171
4	C	-0.082
5	N	-0.128
6	H	0.066
7	H	0.037
8	H	0.037
9	H	0.073
10	H	0.073

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

	x	y	z	Total
	-4.215	1.645	0.000	4.525
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.434	0.649	0.000
y	0.649	-28.853	0.000
z	0.000	0.000	-28.990

Traceless
	x	y	z
x	-6.512	0.649	0.000
y	0.649	3.359	0.000
z	0.000	0.000	3.153

Polar
3z²-r²	6.306
x²-y²	-6.581
xy	0.649
xz	0.000
yz	0.000

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

	x	y	z
x	8.200	0.039	0.000
y	0.039	4.800	0.000
z	0.000	0.000	4.518

<r²> (average value of r²) Å²

<r²>	142.669
(<r²>)^1/2	11.944

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-247.176875
Energy at 298.15K	-247.182514
HF Energy	-247.176875
Nuclear repulsion energy	159.709992

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3050	14.00
2	A	3114	3005	3.93
3	A	3072	2964	34.55
4	A	2999	2894	42.53
5	A	2995	2890	29.62
6	A	2364	2281	0.26
7	A	1478	1426	10.94
8	A	1458	1407	2.35
9	A	1455	1404	7.83
10	A	1435	1385	4.70
11	A	1370	1322	17.38
12	A	1297	1251	11.79
13	A	1213	1170	81.33
14	A	1169	1129	63.23
15	A	1161	1120	12.99
16	A	1018	982	9.58
17	A	962	928	28.43
18	A	909	877	16.16
19	A	601	580	1.84
20	A	385	371	2.64
21	A	364	352	1.07
22	A	250	242	9.32
23	A	172	166	2.91
24	A	116	112	7.77

Unscaled Zero Point Vibrational Energy (zpe) 17258.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 16653.9 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/cc-pVDZ

A	B	C
0.40653	0.11146	0.09464

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.582	-0.758	0.135
O2	1.075	0.432	-0.440
C3	-0.064	0.917	0.209
C4	-1.249	0.053	0.038
N5	-2.174	-0.637	-0.096
H6	2.480	-1.026	-0.437
H7	0.853	-1.587	0.072
H8	1.860	-0.607	1.196
H9	-0.289	1.903	-0.226
H10	0.099	1.056	1.297

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4151	2.3494	2.9467	3.7650	1.0976	1.1053	1.1070	3.2726	2.6147
O2	1.4151		1.3978	2.4034	3.4380	2.0239	2.0943	2.0907	2.0177	2.0877
C3	2.3494	1.3978		1.4775	2.6390	3.2651	2.6704	2.6458	1.1003	1.1089
C4	2.9467	2.4034	1.4775		1.1616	3.9107	2.6668	3.3833	2.1009	2.1000
N5	3.7650	3.4380	2.6390	1.1616		4.6823	3.1774	4.2362	3.1658	3.1582
H6	1.0976	2.0239	3.2651	3.9107	4.6823		1.7939	1.7957	4.0356	3.6061
H7	1.1053	2.0943	2.6704	2.6668	3.1774	1.7939		1.7988	3.6839	3.0085
H8	1.1070	2.0907	2.6458	3.3833	4.2362	1.7957	1.7988		3.5973	2.4241
H9	3.2726	2.0177	1.1003	2.1009	3.1658	4.0356	3.6839	3.5973		1.7853
H10	2.6147	2.0877	1.1089	2.1000	3.1582	3.6061	3.0085	2.4241	1.7853

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.282	O2	C1	H6	106.632
O2	C1	H7	111.806	O2	C1	H8	111.405
O2	C3	C4	113.384	O2	C3	H9	107.146
O2	C3	H10	112.270	C3	C4	N5	179.361
C4	C3	H9	108.292	C4	C3	H10	107.722
H6	C1	H7	109.043	H6	C1	H8	109.080
H7	C1	H8	108.804	H9	C3	H10	107.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.049
2	O	-0.305
3	C	0.164
4	C	-0.094
5	N	-0.133
6	H	0.064
7	H	0.057
8	H	0.037
9	H	0.091
10	H	0.071

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

	x	y	z	Total
	2.530	1.206	1.319	3.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.589	-5.235	0.531
y	-5.235	-27.694	0.540
z	0.531	0.540	-29.413

Traceless
	x	y	z
x	-7.035	-5.235	0.531
y	-5.235	4.807	0.540
z	0.531	0.540	2.229

Polar
3z²-r²	4.457
x²-y²	-7.895
xy	-5.235
xz	0.531
yz	0.540

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

	x	y	z
x	6.953	0.372	0.190
y	0.372	5.623	0.209
z	0.190	0.209	4.515

<r²> (average value of r²) Å²

<r²>	123.344
(<r²>)^1/2	11.106

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)