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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-322.778921
Energy at 298.15K
HF Energy	-321.761768
Nuclear repulsion energy	233.802085

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 CCSD/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'	3150	2984	27.65
2	A'	3077	2914	20.41
3	A'	3059	2898	46.62
4	A'	3054	2893	11.58
5	A'	1783	1689	171.82
6	A'	1525	1444	10.94
7	A'	1509	1430	2.65
8	A'	1494	1415	1.15
9	A'	1439	1363	18.57
10	A'	1423	1348	7.93
11	A'	1335	1265	15.77
12	A'	1180	1118	6.99
13	A'	1119	1060	49.08
14	A'	1075	1018	6.64
15	A'	943	894	129.77
16	A'	878	832	346.23
17	A'	680	644	25.72
18	A'	403	381	0.01
19	A'	356	337	0.96
20	A'	156	148	0.31
21	A"	3143	2977	66.65
22	A"	3122	2957	5.10
23	A"	3102	2939	12.27
24	A"	1499	1420	6.17
25	A"	1321	1251	0.05
26	A"	1274	1206	0.44
27	A"	1195	1132	1.28
28	A"	898	851	1.22
29	A"	767	726	1.12
30	A"	245	232	0.01
31	A"	203	192	0.78
32	A"	102	97	1.54
33	A"	24i	23i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 23241.4 cm^-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 22016.6 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 CCSD/cc-pVDZ

A	B	C
0.71107	0.04527	0.04362

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.935	2.197	0.000
C2	-1.516	0.722	0.000
C3	0.000	0.570	0.000
O4	0.291	-0.838	0.000
N5	1.690	-1.019	0.000
O6	1.956	-2.167	0.000
H7	-3.035	2.295	0.000
H8	-1.549	2.722	0.894
H9	-1.549	2.722	-0.894
H10	-1.924	0.205	-0.888
H11	-1.924	0.205	0.888
H12	0.443	1.043	0.897
H13	0.443	1.043	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5340	2.5289	3.7641	4.8460	5.8473	1.1037	1.1060	1.1060	2.1818	2.1818	2.7921	2.7921
C2	1.5340		1.5237	2.3868	3.6478	4.5168	2.1868	2.1912	2.1912	1.1058	1.1058	2.1787	2.1787
C3	2.5289	1.5237		1.4372	2.3189	3.3637	3.4911	2.7990	2.7990	2.1504	2.1504	1.1069	1.1069
O4	3.7641	2.3868	1.4372		1.4109	2.1309	4.5689	4.1061	4.1061	2.6039	2.6039	2.0894	2.0894
N5	4.8460	3.6478	2.3189	1.4109		1.1788	5.7709	5.0285	5.0285	3.9174	3.9174	2.5705	2.5705
O6	5.8473	4.5168	3.3637	2.1309	1.1788		6.6948	6.0822	6.0822	4.6336	4.6336	3.6600	3.6600
H7	1.1037	2.1868	3.4911	4.5689	5.7709	6.6948		1.7852	1.7852	2.5285	2.5285	3.8040	3.8040
H8	1.1060	2.1912	2.7990	4.1061	5.0285	6.0822	1.7852		1.7876	3.1071	2.5454	2.6062	3.1621
H9	1.1060	2.1912	2.7990	4.1061	5.0285	6.0822	1.7852	1.7876		2.5454	3.1071	3.1621	2.6062
H10	2.1818	1.1058	2.1504	2.6039	3.9174	4.6336	2.5285	3.1071	2.5454		1.7762	3.0813	2.5116
H11	2.1818	1.1058	2.1504	2.6039	3.9174	4.6336	2.5285	2.5454	3.1071	1.7762		2.5116	3.0813
H12	2.7921	2.1787	1.1069	2.0894	2.5705	3.6600	3.8040	2.6062	3.1621	3.0813	2.5116		1.7938
H13	2.7921	2.1787	1.1069	2.0894	2.5705	3.6600	3.8040	3.1621	2.6062	2.5116	3.0813	1.7938

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	111.601		C1	C2	H10	110.429
C1	C2	H11	110.429		C2	C1	H7	110.952
C2	C1	H8	111.170		C2	C1	H9	111.170
C2	C3	O4	107.401		C2	C3	H12	110.845
C2	C3	H13	110.845		C3	C2	H10	108.690
C3	C2	H11	108.690		C3	O4	N5	109.013
O4	C3	H12	109.745		O4	C3	H13	109.745
O4	N5	O6	110.414		H7	C1	H8	107.780
H7	C1	H9	107.780		H8	C1	H9	107.831
H10	C2	H11	106.858		H12	C3	H13	108.256

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-322.779776
Energy at 298.15K
HF Energy	-321.758969
Nuclear repulsion energy	237.671162

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 CCSD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD/cc-pVDZ

A	B	C
0.71107	0.04527	0.04362

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.186	-0.924	0.184
C2	-1.758	0.465	-0.313
C3	-0.397	0.897	0.222
O4	0.572	-0.036	-0.295
N5	1.791	0.210	0.315
O6	2.568	-0.558	-0.142
H7	-3.179	-1.197	-0.215
H8	-2.244	-0.945	1.289
H9	-1.461	-1.693	-0.136
H10	-1.724	0.482	-1.419
H11	-2.496	1.229	-0.001
H12	-0.134	1.916	-0.115
H13	-0.372	0.868	1.328

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5353	2.5524	2.9364	4.1372	4.7788	1.1048	1.1065	1.1038	2.1810	2.1827	3.5165	2.7944
C2	1.5353		1.5248	2.3836	3.6133	4.4484	2.1885	2.1886	2.1847	1.1064	1.1072	2.1874	2.1853
C3	2.5524	1.5248		1.4414	2.2955	3.3226	3.5091	2.8186	2.8222	2.1505	2.1365	1.1055	1.1063
O4	2.9364	2.3836	1.4414		1.3851	2.0683	3.9277	3.3566	2.6272	2.6087	3.3318	2.0839	2.0836
N5	4.1372	3.6133	2.2955	1.3851		1.1839	5.1926	4.3089	3.7945	3.9291	4.4178	2.6081	2.4772
O6	4.7788	4.4484	3.3226	2.0683	1.1839		5.7830	5.0353	4.1857	4.5970	5.3716	3.6632	3.5826
H7	1.1048	2.1885	3.5091	3.9277	5.1926	5.7830		1.7881	1.7901	2.5268	2.5290	4.3561	3.8109
H8	1.1065	2.1886	2.8186	3.3566	4.3089	5.0353	1.7881		1.7891	3.1044	2.5405	3.8230	2.6070
H9	1.1038	2.1847	2.8222	2.6272	3.7945	4.1857	1.7901	1.7891		2.5383	3.1022	3.8451	3.1440
H10	2.1810	1.1064	2.1505	2.6087	3.9291	4.5970	2.5268	3.1044	2.5383		1.7787	2.5071	3.0854
H11	2.1827	1.1072	2.1365	3.3318	4.4178	5.3716	2.5290	2.5405	3.1022	1.7787		2.4629	2.5311
H12	3.5165	2.1874	1.1055	2.0839	2.6081	3.6632	4.3561	3.8230	3.8451	2.5071	2.4629		1.7993
H13	2.7944	2.1853	1.1063	2.0836	2.4772	3.5826	3.8109	2.6070	3.1440	3.0854	2.5311	1.7993

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.043		C1	C2	H10	110.245
C1	C2	H11	110.326		C2	C1	H7	110.924
C2	C1	H8	110.830		C2	C1	H9	110.684
C2	C3	O4	106.915		C2	C3	H12	111.537
C2	C3	H13	111.319		C3	C2	H10	108.592
C3	C2	H11	107.473		C3	O4	N5	108.597
O4	C3	H12	109.102		O4	C3	H13	109.031
O4	N5	O6	106.981		H7	C1	H8	107.916
H7	C1	H9	108.294		H8	C1	H9	108.081
H10	C2	H11	106.936		H12	C3	H13	108.874

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability