CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-311.961247
Energy at 298.15K
HF Energy	-311.961247
Nuclear repulsion energy	315.107355

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.45345	0.02663	0.02588

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.391
C2	0.000	1.176	-0.386
C3	0.000	-1.176	-0.386
C4	0.000	2.380	0.534
C5	0.000	-2.380	0.534
C6	0.000	3.694	-0.237
C7	0.000	-3.694	-0.237
H8	0.888	1.196	-1.042
H9	-0.888	1.196	-1.042
H10	-0.888	-1.196	-1.042
H11	0.888	-1.196	-1.042
H12	0.879	2.321	1.186
H13	-0.879	2.321	1.186
H14	-0.879	-2.321	1.186
H15	0.879	-2.321	1.186
H16	0.000	4.551	0.443
H17	-0.884	3.782	-0.879
H18	0.884	3.782	-0.879
H19	0.000	-4.551	0.443
H20	0.884	-3.782	-0.879
H21	-0.884	-3.782	-0.879

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4089	1.4089	2.3844	2.3844	3.7474	3.7474	2.0671	2.0671	2.0671	2.0671	2.6061	2.6061	2.6061	2.6061	4.5513	4.0865	4.0865	4.5513	4.0865	4.0865
C2	1.4089		2.3511	1.5156	3.6727	2.5232	4.8722	1.1045	1.1045	2.6164	2.6164	2.1345	2.1345	3.9331	3.9331	3.4757	2.7964	2.7964	5.7863	5.0602	5.0602
C3	1.4089	2.3511		3.6727	1.5156	4.8722	2.5232	2.6164	2.6164	1.1045	1.1045	3.9331	3.9331	2.1345	2.1345	5.7863	5.0602	5.0602	3.4757	2.7964	2.7964
C4	2.3844	1.5156	3.6727		4.7602	1.5239	6.1232	2.1619	2.1619	4.0079	4.0079	1.0964	1.0964	4.8266	4.8266	2.1728	2.1780	2.1780	6.9317	6.3838	6.3838
C5	2.3844	3.6727	1.5156	4.7602		6.1232	1.5239	4.0079	4.0079	2.1619	2.1619	4.8266	4.8266	1.0964	1.0964	6.9317	6.3838	6.3838	2.1728	2.1780	2.1780
C6	3.7474	2.5232	4.8722	1.5239	6.1232		7.3888	2.7707	2.7707	5.0354	5.0354	2.1649	2.1649	6.2435	6.2435	1.0939	1.0959	1.0959	8.2734	7.5561	7.5561
C7	3.7474	4.8722	2.5232	6.1232	1.5239	7.3888		5.0354	5.0354	2.7707	2.7707	6.2435	6.2435	2.1649	2.1649	8.2734	7.5561	7.5561	1.0939	1.0959	1.0959
H8	2.0671	1.1045	2.6164	2.1619	4.0079	2.7707	5.0354		1.7765	2.9801	2.3927	2.4960	3.0584	4.5232	4.1636	3.7747	3.1394	2.5911	6.0022	4.9813	5.2873
H9	2.0671	1.1045	2.6164	2.1619	4.0079	2.7707	5.0354	1.7765		2.3927	2.9801	3.0584	2.4960	4.1636	4.5232	3.7747	2.5911	3.1394	6.0022	5.2873	4.9813
H10	2.0671	2.6164	1.1045	4.0079	2.1619	5.0354	2.7707	2.9801	2.3927		1.7765	4.5232	4.1636	2.4960	3.0584	6.0022	4.9813	5.2873	3.7747	3.1394	2.5911
H11	2.0671	2.6164	1.1045	4.0079	2.1619	5.0354	2.7707	2.3927	2.9801	1.7765		4.1636	4.5232	3.0584	2.4960	6.0022	5.2873	4.9813	3.7747	2.5911	3.1394
H12	2.6061	2.1345	3.9331	1.0964	4.8266	2.1649	6.2435	2.4960	3.0584	4.5232	4.1636		1.7582	4.9633	4.6415	2.5099	3.0839	2.5300	6.9675	6.4430	6.6799
H13	2.6061	2.1345	3.9331	1.0964	4.8266	2.1649	6.2435	3.0584	2.4960	4.1636	4.5232	1.7582		4.6415	4.9633	2.5099	2.5300	3.0839	6.9675	6.6799	6.4430
H14	2.6061	3.9331	2.1345	4.8266	1.0964	6.2435	2.1649	4.5232	4.1636	2.4960	3.0584	4.9633	4.6415		1.7582	6.9675	6.4430	6.6799	2.5099	3.0839	2.5300
H15	2.6061	3.9331	2.1345	4.8266	1.0964	6.2435	2.1649	4.1636	4.5232	3.0584	2.4960	4.6415	4.9633	1.7582		6.9675	6.6799	6.4430	2.5099	2.5300	3.0839
H16	4.5513	3.4757	5.7863	2.1728	6.9317	1.0939	8.2734	3.7747	3.7747	6.0022	6.0022	2.5099	2.5099	6.9675	6.9675		1.7663	1.7663	9.1020	8.4837	8.4837
H17	4.0865	2.7964	5.0602	2.1780	6.3838	1.0959	7.5561	3.1394	2.5911	4.9813	5.2873	3.0839	2.5300	6.4430	6.6799	1.7663		1.7686	8.4837	7.7686	7.5646
H18	4.0865	2.7964	5.0602	2.1780	6.3838	1.0959	7.5561	2.5911	3.1394	5.2873	4.9813	2.5300	3.0839	6.6799	6.4430	1.7663	1.7686		8.4837	7.5646	7.7686
H19	4.5513	5.7863	3.4757	6.9317	2.1728	8.2734	1.0939	6.0022	6.0022	3.7747	3.7747	6.9675	6.9675	2.5099	2.5099	9.1020	8.4837	8.4837		1.7663	1.7663
H20	4.0865	5.0602	2.7964	6.3838	2.1780	7.5561	1.0959	4.9813	5.2873	3.1394	2.5911	6.4430	6.6799	3.0839	2.5300	8.4837	7.7686	7.5646	1.7663		1.7686
H21	4.0865	5.0602	2.7964	6.3838	2.1780	7.5561	1.0959	5.2873	4.9813	2.5911	3.1394	6.6799	6.4430	2.5300	3.0839	8.4837	7.5646	7.7686	1.7663	1.7686

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.187	O1	C2	H8	110.067
O1	C2	H9	110.067	O1	C3	C5	109.187
O1	C3	H10	110.067	O1	C3	H11	110.067
C2	O1	C3	113.106	C2	C4	C6	112.226
C2	C4	H12	108.550	C2	C4	H13	108.550
C3	C5	C7	112.226	C3	C5	H14	108.550
C3	C5	H15	108.550	C4	C2	H8	110.218
C4	C2	H9	110.218	C4	C6	H16	111.135
C4	C6	H17	111.432	C4	C6	H18	111.432
C5	C3	H10	110.218	C5	C3	H11	110.218
C5	C7	H19	111.135	C5	C7	H20	111.432
C5	C7	H21	111.432	C6	C4	H12	110.358
C6	C4	H13	110.358	C7	C5	H14	110.358
C7	C5	H15	110.358	H8	C2	H9	107.067
H10	C3	H11	107.067	H12	C4	H13	106.613
H14	C5	H15	106.613	H16	C6	H17	107.526
H16	C6	H18	107.526	H17	C6	H18	107.588
H19	C7	H20	107.526	H19	C7	H21	107.526
H20	C7	H21	107.588

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.305
2	C	-0.204
3	C	-0.204
4	C	-0.110
5	C	-0.110
6	C	-0.642
7	C	-0.642
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.173
13	H	0.173
14	H	0.173
15	H	0.173
16	H	0.170
17	H	0.163
18	H	0.163
19	H	0.170
20	H	0.163
21	H	0.163

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

	x	y	z	Total
	0.000	0.000	-1.015	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.284	0.000	0.000
y	0.000	-43.712	0.000
z	0.000	0.000	-47.838

Traceless
	x	y	z
x	-0.509	0.000	0.000
y	0.000	3.349	0.000
z	0.000	0.000	-2.839

Polar
3z²-r²	-5.679
x²-y²	-2.572
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.895	0.000	0.000
y	0.000	13.890	0.000
z	0.000	0.000	10.548

<r²> (average value of r²) Å²

<r²>	432.888
(<r²>)^1/2	20.806

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-311.961293
Energy at 298.15K
HF Energy	-311.961293
Nuclear repulsion energy	325.291839

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.18004	0.03707	0.03520

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.114
C2	0.009	1.176	0.890
C3	-0.009	-1.176	0.890
C4	0.000	2.383	-0.028
C5	0.000	-2.383	-0.028
C6	-1.255	2.476	-0.887
C7	1.255	-2.476	-0.887
H8	-0.876	1.195	1.552
H9	0.903	1.193	1.537
H10	0.876	-1.195	1.552
H11	-0.903	-1.193	1.537
H12	0.891	2.339	-0.667
H13	0.102	3.281	0.594
H14	-0.891	-2.339	-0.667
H15	-0.102	-3.281	0.594
H16	-1.225	3.356	-1.537
H17	-1.360	1.590	-1.518
H18	-2.154	2.552	-0.264
H19	1.225	-3.356	-1.537
H20	1.360	-1.590	-1.518
H21	2.154	-2.552	-0.264

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4096	1.4096	2.3868	2.3868	2.9512	2.9512	2.0650	2.0648	2.0650	2.0648	2.6221	3.3173	2.6221	3.3173	3.9360	2.6534	3.3608	3.9360	2.6534	3.3608
C2	1.4096		2.3530	1.5162	3.6757	2.5390	4.2491	1.1051	1.1034	2.6102	2.6201	2.1342	2.1271	3.9490	4.4685	3.4883	2.8011	2.8111	5.2838	3.9087	4.4537
C3	1.4096	2.3530		3.6757	1.5162	4.2491	2.5390	2.6102	2.6201	1.1051	1.1034	3.9490	4.4685	2.1342	2.1271	5.2838	3.9087	4.4537	3.4883	2.8011	2.8111
C4	2.3868	1.5162	3.6757		4.7651	1.5237	5.0913	2.1625	2.1633	4.0081	4.0064	1.0970	1.0975	4.8474	5.6983	2.1740	2.1676	2.1734	6.0591	4.4551	5.3894
C5	2.3868	3.6757	1.5162	4.7651		5.0913	1.5237	4.0081	4.0064	2.1625	2.1633	4.8474	5.6983	1.0970	1.0975	6.0591	4.4551	5.3894	2.1740	2.1676	2.1734
C6	2.9512	2.5390	4.2491	1.5237	5.0913		5.5525	2.7816	3.4898	4.8959	4.4117	2.1619	2.1639	4.8343	6.0553	1.0946	1.0934	1.0963	6.3714	4.8754	6.1070
C7	2.9512	4.2491	2.5390	5.0913	1.5237	5.5525		4.8959	4.4117	2.7816	3.4898	4.8343	6.0553	2.1619	2.1639	6.3714	4.8754	6.1070	1.0946	1.0934	1.0963
H8	2.0650	1.1051	2.6102	2.1625	4.0081	2.7816	4.8959		1.7787	2.9628	2.3883	3.0587	2.4949	4.1732	4.6421	3.7868	3.1336	2.6028	5.8885	4.7097	5.1495
H9	2.0648	1.1034	2.6201	2.1633	4.0064	3.4898	4.4117	1.7787		2.3883	2.9927	2.4838	2.4266	4.5335	4.6813	4.3195	3.8225	3.7991	5.5000	4.1576	4.3398
H10	2.0650	2.6102	1.1051	4.0081	2.1625	4.8959	2.7816	2.9628	2.3883		1.7787	4.1732	4.6421	3.0587	2.4949	5.8885	4.7097	5.1495	3.7868	3.1336	2.6028
H11	2.0648	2.6201	1.1034	4.0064	2.1633	4.4117	3.4898	2.3883	2.9927	1.7787		4.5335	4.6813	2.4838	2.4266	5.5000	4.1576	4.3398	4.3195	3.8225	3.7991
H12	2.6221	2.1342	3.9490	1.0970	4.8474	2.1619	4.8343	3.0587	2.4838	4.1732	4.5335		1.7604	5.0064	5.8447	2.5043	2.5209	3.0789	5.7713	4.0473	5.0678
H13	3.3173	2.1271	4.4685	1.0975	5.6983	2.1639	6.0553	2.4949	2.4266	4.6421	4.6813	1.7604		5.8447	6.5647	2.5119	3.0755	2.5209	7.0608	5.4558	6.2425
H14	2.6221	3.9490	2.1342	4.8474	1.0970	4.8343	2.1619	4.1732	4.5335	3.0587	2.4838	5.0064	5.8447		1.7604	5.7713	4.0473	5.0678	2.5043	2.5209	3.0789
H15	3.3173	4.4685	2.1271	5.6983	1.0975	6.0553	2.1639	4.6421	4.6813	2.4949	2.4266	5.8447	6.5647	1.7604		7.0608	5.4558	6.2425	2.5119	3.0755	2.5209
H16	3.9360	3.4883	5.2838	2.1740	6.0591	1.0946	6.3714	3.7868	4.3195	5.8885	5.5000	2.5043	2.5119	5.7713	7.0608		1.7719	1.7694	7.1459	5.5810	6.9246
H17	2.6534	2.8011	3.9087	2.1676	4.4551	1.0934	4.8754	3.1336	3.8225	4.7097	4.1576	2.5209	3.0755	4.0473	5.4558	1.7719		1.7692	5.5810	4.1842	5.5746
H18	3.3608	2.8111	4.4537	2.1734	5.3894	1.0963	6.1070	2.6028	3.7991	5.1495	4.3398	3.0789	2.5209	5.0678	6.2425	1.7694	1.7692		6.9246	5.5746	6.6791
H19	3.9360	5.2838	3.4883	6.0591	2.1740	6.3714	1.0946	5.8885	5.5000	3.7868	4.3195	5.7713	7.0608	2.5043	2.5119	7.1459	5.5810	6.9246		1.7719	1.7694
H20	2.6534	3.9087	2.8011	4.4551	2.1676	4.8754	1.0934	4.7097	4.1576	3.1336	3.8225	4.0473	5.4558	2.5209	3.0755	5.5810	4.1842	5.5746	1.7719		1.7692
H21	3.3608	4.4537	2.8111	5.3894	2.1734	6.1070	1.0963	5.1495	4.3398	2.6028	3.7991	5.0678	6.2425	3.0789	2.5209	6.9246	5.5746	6.6791	1.7694	1.7692

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.276	O1	C2	H8	109.811
O1	C2	H9	109.904	O1	C3	C5	109.276
O1	C3	H10	109.811	O1	C3	H11	109.904
C2	O1	C3	113.156	C2	C4	C6	113.280
C2	C4	H12	108.447	C2	C4	H13	107.868
C3	C5	C7	113.280	C3	C5	H14	108.447
C3	C5	H15	107.868	C4	C2	H8	110.188
C4	C2	H9	110.348	C4	C6	H16	111.206
C4	C6	H17	110.761	C4	C6	H18	111.050
C5	C3	H10	110.188	C5	C3	H11	110.348
C5	C7	H19	111.206	C5	C7	H20	110.761
C5	C7	H21	111.050	C6	C4	H12	110.102
C6	C4	H13	110.223	C7	C5	H14	110.102
C7	C5	H15	110.223	H8	C2	H9	107.293
H10	C3	H11	107.293	H12	C4	H13	106.678
H14	C5	H15	106.678	H16	C6	H17	108.161
H16	C6	H18	107.725	H17	C6	H18	107.796
H19	C7	H20	108.161	H19	C7	H21	107.725
H20	C7	H21	107.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.297
2	C	-0.082
3	C	-0.082
4	C	-0.333
5	C	-0.333
6	C	-0.545
7	C	-0.545
8	H	0.133
9	H	0.135
10	H	0.133
11	H	0.135
12	H	0.175
13	H	0.159
14	H	0.175
15	H	0.159
16	H	0.161
17	H	0.186
18	H	0.159
19	H	0.161
20	H	0.186
21	H	0.159

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

	x	y	z	Total
	0.000	0.000	1.048	1.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.302	0.356	0.000
y	0.356	-44.102	0.000
z	0.000	0.000	-46.261

Traceless
	x	y	z
x	-2.121	0.356	0.000
y	0.356	2.680	0.000
z	0.000	0.000	-0.559

Polar
3z²-r²	-1.118
x²-y²	-3.201
xy	0.356
xz	0.000
yz	0.000

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

	x	y	z
x	10.664	-0.488	0.000
y	-0.488	12.724	0.000
z	0.000	0.000	10.860

<r²> (average value of r²) Å²

<r²>	345.099
(<r²>)^1/2	18.577

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	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 C3H7OC3H7 (di-n-propyl ether)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)