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 PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-246.962269
Energy at 298.15K	-246.967749
HF Energy	-246.962269
Nuclear repulsion energy	156.040292

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3044	15.34
2	A'	2916	2876	55.44
3	A'	2887	2848	29.95
4	A'	2294	2263	0.35
5	A'	1478	1458	4.42
6	A'	1452	1432	9.09
7	A'	1432	1413	2.13
8	A'	1359	1341	34.45
9	A'	1179	1163	33.89
10	A'	1130	1114	133.72
11	A'	973	959	28.99
12	A'	931	919	5.83
13	A'	533	525	1.21
14	A'	369	364	1.70
15	A'	174	171	2.03
16	A"	2968	2927	52.39
17	A"	2910	2870	35.96
18	A"	1446	1426	8.08
19	A"	1210	1193	3.14
20	A"	1144	1128	1.86
21	A"	994	981	0.93
22	A"	368	363	1.19
23	A"	235	232	3.92
24	A"	87	86	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16776.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16547.1 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 PBEPBEultrafine/6-31G**

A	B	C
0.97544	0.08128	0.07726

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.138	-0.358	0.000
O2	-0.740	-0.621	0.000
C3	0.000	0.585	0.000
C4	1.436	0.277	0.000
N5	2.589	0.063	0.000
H6	-2.642	-1.335	0.000
H7	-2.452	0.211	0.900
H8	-2.452	0.211	-0.900
H9	-0.225	1.210	-0.893
H10	-0.225	1.210	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4226	2.3365	3.6303	4.7459	1.0992	1.1097	1.1097	2.6300	2.6300
O2	1.4226		1.4148	2.3544	3.3989	2.0311	2.1051	2.1051	2.1018	2.1018
C3	2.3365	1.4148		1.4691	2.6411	3.2653	2.6381	2.6381	1.1136	1.1136
C4	3.6303	2.3544	1.4691		1.1723	4.3849	3.9913	3.9913	2.1047	2.1047
N5	4.7459	3.3989	2.6411	1.1723		5.4145	5.1226	5.1226	3.1673	3.1673
H6	1.0992	2.0311	3.2653	4.3849	5.4145		1.7987	1.7987	3.6216	3.6216
H7	1.1097	2.1051	2.6381	3.9913	5.1226	1.7987		1.7998	3.0287	2.4407
H8	1.1097	2.1051	2.6381	3.9913	5.1226	1.7987	1.7998		2.4407	3.0287
H9	2.6300	2.1018	1.1136	2.1047	3.1673	3.6216	3.0287	2.4407		1.7869
H10	2.6300	2.1018	1.1136	2.1047	3.1673	3.6216	2.4407	3.0287	1.7869

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.870	O2	C1	H6	106.598
O2	C1	H7	111.873	O2	C1	H8	111.873
O2	C3	C4	109.437	O2	C3	H9	111.909
O2	C3	H10	111.909	C3	C4	N5	178.372
C4	C3	H9	108.373	C4	C3	H10	108.373
H6	C1	H7	109.028	H6	C1	H8	109.028
H7	C1	H8	108.370	H9	C3	H10	106.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.131
2	O	-0.420
3	C	-0.012
4	C	0.341
5	N	-0.455
6	H	0.149
7	H	0.116
8	H	0.116
9	H	0.149
10	H	0.149

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

	x	y	z	Total
	-4.173	1.638	0.000	4.483
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.412	0.670	0.000
y	0.670	-28.903	0.000
z	0.000	0.000	-29.070

Traceless
	x	y	z
x	-6.426	0.670	0.000
y	0.670	3.338	0.000
z	0.000	0.000	3.088

Polar
3z²-r²	6.175
x²-y²	-6.509
xy	0.670
xz	0.000
yz	0.000

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

	x	y	z
x	8.494	0.034	0.000
y	0.034	4.801	0.000
z	0.000	0.000	4.496

<r²> (average value of r²) Å²

<r²>	144.065
(<r²>)^1/2	12.003

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-246.965075
Energy at 298.15K	-246.970630
HF Energy	-246.965075
Nuclear repulsion energy	158.895149

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3048	15.63
2	A	3035	2993	4.71
3	A	2996	2955	35.47
4	A	2930	2890	45.72
5	A	2912	2872	31.83
6	A	2273	2242	0.05
7	A	1471	1451	9.71
8	A	1448	1428	6.57
9	A	1438	1419	2.31
10	A	1421	1402	4.01
11	A	1339	1320	13.21
12	A	1266	1249	5.95
13	A	1172	1156	22.91
14	A	1144	1129	7.36
15	A	1118	1103	109.37
16	A	993	979	6.22
17	A	922	910	27.98
18	A	881	869	15.02
19	A	584	576	2.17
20	A	381	375	2.42
21	A	351	347	1.07
22	A	248	245	8.30
23	A	175	172	3.98
24	A	116	114	8.06

Unscaled Zero Point Vibrational Energy (zpe) 16851.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16620.9 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 PBEPBEultrafine/6-31G**

A	B	C
0.39256	0.11212	0.09446

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

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.564	-0.778	0.139
O2	1.087	0.435	-0.444
C3	-0.061	0.936	0.210
C4	-1.251	0.069	0.042
N5	-2.165	-0.652	-0.101
H6	2.466	-1.057	-0.423
H7	0.820	-1.593	0.060
H8	1.829	-0.638	1.207
H9	-0.275	1.924	-0.231
H10	0.107	1.078	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4283	2.3630	2.9412	3.7393	1.0990	1.1068	1.1089	3.2893	2.6299
O2	1.4283		1.4129	2.4150	3.4458	2.0321	2.1072	2.1044	2.0288	2.1015
C3	2.3630	1.4129		1.4812	2.6541	3.2801	2.6824	2.6537	1.1029	1.1122
C4	2.9412	2.4150	1.4812		1.1734	3.9114	2.6555	3.3675	2.1128	2.1084
N5	3.7393	3.4458	2.6541	1.1734		4.6603	3.1344	4.2028	3.1970	3.1812
H6	1.0990	2.0321	3.2801	3.9114	4.6603		1.7978	1.7999	4.0541	3.6186
H7	1.1068	2.1072	2.6824	2.6555	3.1344	1.7978		1.8015	3.6951	3.0303
H8	1.1089	2.1044	2.6537	3.3675	4.2028	1.7999	1.8015		3.6134	2.4327
H9	3.2893	2.0288	1.1029	2.1128	3.1970	4.0541	3.6951	3.6134		1.7906
H10	2.6299	2.1015	1.1122	2.1084	3.1812	3.6186	3.0303	2.4327	1.7906

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.543	O2	C1	H6	106.307
O2	C1	H7	111.819	O2	C1	H8	111.459
O2	C3	C4	113.101	O2	C3	H9	106.844
O2	C3	H10	112.112	C3	C4	N5	177.794
C4	C3	H9	108.812	C4	C3	H10	107.935
H6	C1	H7	109.179	H6	C1	H8	109.214
H7	C1	H8	108.795	H9	C3	H10	107.873

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.151
2	O	-0.408
3	C	-0.048
4	C	0.337
5	N	-0.454
6	H	0.146
7	H	0.139
8	H	0.115
9	H	0.176
10	H	0.149

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

	x	y	z	Total
	2.450	1.213	1.325	3.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.566	-5.345	0.495
y	-5.345	-27.688	0.521
z	0.495	0.521	-29.465

Traceless
	x	y	z
x	-6.990	-5.345	0.495
y	-5.345	4.828	0.521
z	0.495	0.521	2.162

Polar
3z²-r²	4.324
x²-y²	-7.878
xy	-5.345
xz	0.495
yz	0.521

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

	x	y	z
x	7.133	0.466	0.198
y	0.466	5.706	0.226
z	0.198	0.226	4.497

<r²> (average value of r²) Å²

<r²>	123.593
(<r²>)^1/2	11.117

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)