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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-243.841236
Energy at 298.15K	-243.846599
HF Energy	-243.841236
Nuclear repulsion energy	153.467189

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3087	1.13
2	A'	3282	2898	10.48
3	A'	3269	2887	5.68
4	A'	2436	2151	21.77
5	A'	1682	1485	6.47
6	A'	1646	1454	2.16
7	A'	1598	1411	6.23
8	A'	1467	1296	33.13
9	A'	1274	1125	3.02
10	A'	1231	1088	24.86
11	A'	1046	924	3.59
12	A'	991	875	4.47
13	A'	554	489	0.57
14	A'	412	364	0.73
15	A'	176	156	1.43
16	A"	3429	3028	8.40
17	A"	3360	2967	2.00
18	A"	1655	1461	6.77
19	A"	1291	1140	1.60
20	A"	1201	1060	1.99
21	A"	1064	940	0.43
22	A"	379	334	0.72
23	A"	252	223	2.51
24	A"	93	82	0.03

Unscaled Zero Point Vibrational Energy (zpe) 18641.8 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 16462.6 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 HSEh1PBE/STO-3G

A	B	C
0.91446	0.07942	0.07520

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.168	-0.285	0.000
O2	-0.756	-0.662	0.000
C3	0.000	0.594	0.000
C4	1.461	0.263	0.000
N5	2.625	0.008	0.000
H6	-2.740	-1.229	0.000
H7	-2.447	0.302	0.899
H8	-2.447	0.302	-0.899
H9	-0.223	1.216	-0.899
H10	-0.223	1.216	0.899

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4610	2.3398	3.6703	4.8023	1.1031	1.1089	1.1089	2.6167	2.6167
O2	1.4610		1.4659	2.4024	3.4473	2.0631	2.1429	2.1429	2.1493	2.1493
C3	2.3398	1.4659		1.4979	2.6896	3.2909	2.6228	2.6228	1.1158	1.1158
C4	3.6703	2.4024	1.4979		1.1918	4.4579	4.0097	4.0097	2.1337	2.1337
N5	4.8023	3.4473	2.6896	1.1918		5.5059	5.1591	5.1591	3.2218	3.2218
H6	1.1031	2.0631	3.2909	4.4579	5.5059		1.7989	1.7989	3.6225	3.6225
H7	1.1089	2.1429	2.6228	4.0097	5.1591	1.7989		1.7972	3.0019	2.4044
H8	1.1089	2.1429	2.6228	4.0097	5.1591	1.7989	1.7972		2.4044	3.0019
H9	2.6167	2.1493	1.1158	2.1337	3.2218	3.6225	3.0019	2.4044		1.7975
H10	2.6167	2.1493	1.1158	2.1337	3.2218	3.6225	2.4044	3.0019	1.7975

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	106.148	O2	C1	H6	106.300
O2	C1	H7	112.266	O2	C1	H8	112.266
O2	C3	C4	108.303	O2	C3	H9	112.004
O2	C3	H10	112.004	C3	C4	N5	179.576
C4	C3	H9	108.559	C4	C3	H10	108.559
H6	C1	H7	108.823	H6	C1	H8	108.823
H7	C1	H8	108.260	H9	C3	H10	107.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	O	-0.166
3	C	-0.054
4	C	0.067
5	N	-0.171
6	H	0.098
7	H	0.080
8	H	0.080
9	H	0.105
10	H	0.105

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

	x	y	z	Total
	-3.465	1.667	0.000	3.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.214	0.330	0.000
y	0.330	-26.989	0.000
z	0.000	0.000	-26.809

Traceless
	x	y	z
x	-6.315	0.330	0.000
y	0.330	3.023	0.000
z	0.000	0.000	3.293

Polar
3z²-r²	6.585
x²-y²	-6.225
xy	0.330
xz	0.000
yz	0.000

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

	x	y	z
x	5.181	0.012	0.000
y	0.012	2.387	0.000
z	0.000	0.000	2.030

<r²> (average value of r²) Å²

<r²>	145.927
(<r²>)^1/2	12.080

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-243.843854
Energy at 298.15K	-243.849291
HF Energy	-243.843854
Nuclear repulsion energy	156.347551

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3499	3090	0.62
2	A	3438	3036	5.72
3	A	3424	3024	2.42
4	A	3297	2912	2.92
5	A	3287	2903	7.47
6	A	2417	2134	21.37
7	A	1678	1482	7.46
8	A	1654	1460	6.27
9	A	1612	1424	4.35
10	A	1596	1409	1.89
11	A	1453	1284	20.55
12	A	1372	1212	3.88
13	A	1254	1108	1.90
14	A	1238	1093	32.21
15	A	1199	1059	1.62
16	A	1072	947	1.05
17	A	996	880	6.99
18	A	926	818	13.88
19	A	608	537	0.52
20	A	426	376	1.56
21	A	366	324	0.45
22	A	261	231	4.49
23	A	180	159	3.41
24	A	121	107	5.77

Unscaled Zero Point Vibrational Energy (zpe) 18687.1 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 16502.6 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 HSEh1PBE/STO-3G

A	B	C
0.38184	0.10821	0.09183

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	-0.804	0.148
O2	1.137	0.451	-0.476
C3	-0.039	0.934	0.237
C4	-1.264	0.070	0.046
N5	-2.216	-0.628	-0.119
H6	2.449	-1.140	-0.401
H7	0.773	-1.587	0.076
H8	1.816	-0.669	1.217
H9	-0.258	1.943	-0.171
H10	0.139	1.033	1.333

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4629	2.3593	2.9516	3.7833	1.1030	1.1082	1.1085	3.3062	2.6029
O2	1.4629		1.4576	2.4860	3.5402	2.0640	2.1433	2.1407	2.0649	2.1459
C3	2.3593	1.4576		1.5104	2.7025	3.3016	2.6541	2.6405	1.1100	1.1149
C4	2.9516	2.4860	1.5104		1.1923	3.9304	2.6263	3.3766	2.1366	2.1330
N5	3.7833	3.5402	2.7025	1.1923		4.7015	3.1457	4.2479	3.2317	3.2268
H6	1.1030	2.0640	3.3016	3.9304	4.7015		1.7988	1.8002	4.1094	3.6139
H7	1.1082	2.1433	2.6541	2.6263	3.1457	1.7988		1.7982	3.6863	2.9741
H8	1.1085	2.1407	2.6405	3.3766	4.2479	1.8002	1.7982		3.6124	2.3913
H9	3.3062	2.0649	1.1100	2.1366	3.2317	4.1094	3.6863	3.6124		1.8023
H10	2.6029	2.1459	1.1149	2.1330	3.2268	3.6139	2.9741	2.3913	1.8023

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	107.774	O2	C1	H6	106.264
O2	C1	H7	112.213	O2	C1	H8	111.979
O2	C3	C4	113.764	O2	C3	H9	106.284
O2	C3	H10	112.375	C3	C4	N5	178.753
C4	C3	H9	108.286	C4	C3	H10	107.728
H6	C1	H7	108.880	H6	C1	H8	108.984
H7	C1	H8	108.428	H9	C3	H10	108.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	O	-0.166
3	C	-0.054
4	C	0.050
5	N	-0.177
6	H	0.097
7	H	0.088
8	H	0.080
9	H	0.119
10	H	0.105

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

	x	y	z	Total
	2.045	0.920	1.298	2.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.382	-4.335	0.474
y	-4.335	-26.234	0.440
z	0.474	0.440	-27.190

Traceless
	x	y	z
x	-6.671	-4.335	0.474
y	-4.335	4.052	0.440
z	0.474	0.440	2.619

Polar
3z²-r²	5.237
x²-y²	-7.149
xy	-4.335
xz	0.474
yz	0.440

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

	x	y	z
x	4.165	0.253	0.105
y	0.253	3.088	0.110
z	0.105	0.110	2.142

<r²> (average value of r²) Å²

<r²>	125.325
(<r²>)^1/2	11.195

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)