All results from a given calculation for C₃H₇ONO (Propyl nitrite)

Vibrational Frequencies calculated at CCD/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/aug-cc-pVDZ

	hartrees
Energy at 0K	-322.836550
Energy at 298.15K	-322.845464
HF Energy	-321.786117
Nuclear repulsion energy	238.286322

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 CCD/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3141	3029	27.30
2	A	3125	3014	48.10
3	A	3117	3006	23.83
4	A	3098	2988	12.55
5	A	3061	2953	35.39
6	A	3054	2945	11.59
7	A	3047	2938	23.16
8	A	1770	1708	173.09
9	A	1516	1462	7.09
10	A	1501	1448	7.40
11	A	1492	1439	6.76
12	A	1477	1425	1.71
13	A	1420	1370	13.62
14	A	1415	1365	9.86
15	A	1378	1329	4.35
16	A	1308	1262	1.55
17	A	1274	1228	2.96
18	A	1189	1146	10.04
19	A	1150	1110	11.54
20	A	1112	1072	25.23
21	A	1017	981	10.13
22	A	935	902	169.17
23	A	909	876	77.66
24	A	885	854	317.45
25	A	787	759	0.68
26	A	643	621	9.75
27	A	475	458	1.35
28	A	337	325	0.41
29	A	268	258	0.75
30	A	209	201	0.81
31	A	174	168	0.10
32	A	116	112	1.10
33	A	22	21	0.29

Unscaled Zero Point Vibrational Energy (zpe) 23209.9 cm^-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 22385.9 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 CCD/aug-cc-pVDZ

A	B	C
0.33195	0.05749	0.05245

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

Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.947	0.172
C2	-1.783	0.464	-0.290
C3	-0.417	0.899	0.232
O4	0.574	0.015	-0.347
N5	1.781	0.155	0.339
O6	2.615	-0.532	-0.137
H7	-3.179	-1.217	-0.208
H8	-2.210	-1.005	1.275
H9	-1.461	-1.698	-0.191
H10	-1.777	0.519	-1.393
H11	-2.522	1.204	0.065
H12	-0.187	1.937	-0.065
H13	-0.365	0.821	1.332

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5369	2.5543	2.9637	4.1149	4.8234	1.1025	1.1045	1.1019	2.1823	2.1810	3.5140	2.7868
C2	1.5369		1.5265	2.4006	3.6321	4.5123	2.1864	2.1881	2.1882	1.1042	1.1049	2.1839	2.1838
C3	2.5543	1.5265		1.4494	2.3224	3.3732	3.5080	2.8159	2.8317	2.1534	2.1338	1.1033	1.1034
O4	2.9637	2.4006	1.4494		1.3949	2.1232	3.9532	3.3797	2.6648	2.6224	3.3425	2.0863	2.0862
N5	4.1149	3.6321	2.3224	1.3949		1.1813	5.1754	4.2598	3.7714	3.9736	4.4372	2.6849	2.4565
O6	4.8234	4.5123	3.3732	2.1232	1.1813		5.8355	5.0497	4.2400	4.6876	5.4265	3.7351	3.5879
H7	1.1025	2.1864	3.5080	3.9532	5.1754	5.8355		1.7844	1.7850	2.5267	2.5236	4.3499	3.8006
H8	1.1045	2.1881	2.8159	3.3797	4.2598	5.0497	1.7844		1.7864	3.1027	2.5377	3.8134	2.5962
H9	1.1019	2.1882	2.8317	2.6648	3.7714	4.2400	1.7850	1.7864		2.5420	3.1012	3.8540	3.1413
H10	2.1823	1.1042	2.1534	2.6224	3.9736	4.6876	2.5267	3.1027	2.5420		1.7752	2.5103	3.0836
H11	2.1810	1.1049	2.1338	3.3425	4.4372	5.4265	2.5236	2.5377	3.1012	1.7752		2.4510	2.5301
H12	3.5140	2.1839	1.1033	2.0863	2.6849	3.7351	4.3499	3.8134	3.8540	2.5103	2.4510		1.7967
H13	2.7868	2.1838	1.1034	2.0862	2.4565	3.5879	3.8006	2.5962	3.1413	3.0836	2.5301	1.7967

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.983		C1	C2	H10	110.365
C1	C2	H11	110.221		C2	C1	H7	110.788
C2	C1	H8	110.804		C2	C1	H9	110.971
C2	C3	O4	107.514		C2	C3	H12	111.262
C2	C3	H13	111.252		C3	C2	H10	108.817
C3	C2	H11	107.280		C3	O4	N5	109.466
O4	C3	H12	108.876		O4	C3	H13	108.859
O4	N5	O6	110.738		H7	C1	H8	107.894
H7	C1	H9	108.140		H8	C1	H9	108.126
H10	C2	H11	106.949		H12	C3	H13	109.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability