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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-61.922657
Energy at 298.15K
HF Energy	-61.319446
Nuclear repulsion energy	126.504985

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 MP2/CEP-31G

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'	3137	3031	59.67
2	A'	3070	2967	36.94
3	A'	3056	2953	42.90
4	A'	3030	2928	42.45
5	A'	1542	1490	8.22
6	A'	1532	1481	3.10
7	A'	1524	1472	1.44
8	A'	1457	1408	7.18
9	A'	1434	1386	4.43
10	A'	1360	1315	0.89
11	A'	1327	1282	69.98
12	A'	1160	1121	2.03
13	A'	1056	1021	2.25
14	A'	975	942	46.81
15	A'	921	890	38.48
16	A'	771	745	559.84
17	A'	594	574	47.17
18	A'	355	343	0.48
19	A'	329	318	3.51
20	A'	141	137	0.15
21	A"	3155	3049	134.03
22	A"	3132	3026	0.37
23	A"	3120	3015	18.65
24	A"	1531	1479	9.12
25	A"	1333	1288	0.17
26	A"	1271	1228	0.06
27	A"	1182	1142	0.88
28	A"	918	887	1.36
29	A"	787	760	3.02
30	A"	221	213	0.02
31	A"	190	184	2.39
32	A"	90	87	2.18
33	A"	35i	34i	0.72

Unscaled Zero Point Vibrational Energy (zpe) 22832.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22062.9 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 MP2/CEP-31G

A	B	C
0.66784	0.04173	0.04020

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.939	2.326	0.000
C2	-1.547	0.803	0.000
C3	0.000	0.632	0.000
O4	0.261	-0.859	0.000
N5	1.739	-1.103	0.000
O6	1.972	-2.355	0.000
H7	-3.044	2.440	0.000
H8	-1.539	2.841	0.901
H9	-1.539	2.841	-0.901
H10	-1.963	0.299	-0.898
H11	-1.963	0.299	0.898
H12	0.463	1.073	0.908
H13	0.463	1.073	-0.908

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5730	2.5748	3.8708	5.0286	6.1000	1.1103	1.1121	1.1121	2.2173	2.2173	2.8578	2.8578
C2	1.5730		1.5559	2.4550	3.7982	4.7278	2.2188	2.2284	2.2284	1.1106	1.1106	2.2217	2.2217
C3	2.5748	1.5559		1.5138	2.4567	3.5795	3.5402	2.8386	2.8386	2.1841	2.1841	1.1106	1.1106
O4	3.8708	2.4550	1.5138		1.4983	2.2732	4.6694	4.2117	4.2117	2.6627	2.6627	2.1440	2.1440
N5	5.0286	3.7982	2.4567	1.4983		1.2734	5.9522	5.2067	5.2067	4.0588	4.0588	2.6808	2.6808
O6	6.1000	4.7278	3.5795	2.2732	1.2734		6.9392	6.3353	6.3353	4.8303	4.8303	3.8537	3.8537
H7	1.1103	2.2188	3.5402	4.6694	5.9522	6.9392		1.7990	1.7990	2.5614	2.5614	3.8720	3.8720
H8	1.1121	2.2284	2.8386	4.2117	5.2067	6.3353	1.7990		1.8013	3.1429	2.5775	2.6710	3.2260
H9	1.1121	2.2284	2.8386	4.2117	5.2067	6.3353	1.7990	1.8013		2.5775	3.1429	3.2260	2.6710
H10	2.2173	1.1106	2.1841	2.6627	4.0588	4.8303	2.5614	3.1429	2.5775		1.7957	3.1218	2.5462
H11	2.2173	1.1106	2.1841	2.6627	4.0588	4.8303	2.5614	2.5775	3.1429	1.7957		2.5462	3.1218
H12	2.8578	2.2217	1.1106	2.1440	2.6808	3.8537	3.8720	2.6710	3.2260	3.1218	2.5462		1.8169
H13	2.8578	2.2217	1.1106	2.1440	2.6808	3.8537	3.8720	3.2260	2.6710	2.5462	3.1218	1.8169

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	110.748		C1	C2	H10	110.238
C1	C2	H11	110.238		C2	C1	H7	110.367
C2	C1	H8	111.011		C2	C1	H9	111.011
C2	C3	O4	106.204		C2	C3	H12	111.768
C2	C3	H13	111.768		C3	C2	H10	108.834
C3	C2	H11	108.834		C3	O4	N5	109.292
O4	C3	H12	108.587		O4	C3	H13	108.587
O4	N5	O6	109.933		H7	C1	H8	108.090
H7	C1	H9	108.090		H8	C1	H9	108.160
H10	C2	H11	107.881		H12	C3	H13	109.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-61.922526
Energy at 298.15K
HF Energy	-61.322578
Nuclear repulsion energy	129.205381

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 MP2/CEP-31G

Rotational Constants (cm^-1) from geometry optimized at MP2/CEP-31G

A	B	C
0.66784	0.04173	0.04020

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	-0.958	0.185
C2	-1.841	0.459	-0.328
C3	-0.464	0.925	0.232
O4	0.574	-0.019	-0.282
N5	1.875	0.216	0.309
O6	2.748	-0.564	-0.144
H7	-3.271	-1.237	-0.224
H8	-2.350	-0.975	1.295
H9	-1.549	-1.734	-0.123
H10	-1.794	0.468	-1.438
H11	-2.592	1.222	-0.028
H12	-0.210	1.950	-0.109
H13	-0.448	0.904	1.341

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5684	2.6143	3.0381	4.3166	5.0509	1.1099	1.1121	1.1080	2.2134	2.2130	3.5793	2.8545
C2	1.5684		1.5578	2.4620	3.7778	4.7044	2.2205	2.2244	2.2211	1.1108	1.1128	2.2202	2.2191
C3	2.6143	1.5578		1.4938	2.4449	3.5593	3.5720	2.8806	2.8931	2.1831	2.1650	1.1095	1.1100
O4	3.0381	2.4620	1.4938		1.4483	2.2450	4.0336	3.4573	2.7336	2.6795	3.4105	2.1259	2.1290
N5	4.3166	3.7778	2.4449	1.4483		1.2548	5.3733	4.4989	3.9635	4.0716	4.5917	2.7440	2.6333
O6	5.0509	4.7044	3.5593	2.2450	1.2548		6.0563	5.3127	4.4528	4.8337	5.6319	3.8815	3.8173
H7	1.1099	2.2205	3.5720	4.0336	5.3733	6.0563		1.7947	1.7949	2.5613	2.5586	4.4197	3.8729
H8	1.1121	2.2244	2.8806	3.4573	4.4989	5.3127	1.7947		1.7967	3.1396	2.5760	3.8864	2.6740
H9	1.1080	2.2211	2.8931	2.7336	3.9635	4.4528	1.7949	1.7967		2.5757	3.1362	3.9189	3.2114
H10	2.2134	1.1108	2.1831	2.6795	4.0716	4.8337	2.5613	3.1396	2.5757		1.7874	2.5434	3.1186
H11	2.2130	1.1128	2.1650	3.4105	4.5917	5.6319	2.5586	2.5760	3.1362	1.7874		2.4920	2.5640
H12	3.5793	2.2202	1.1095	2.1259	2.7440	3.8815	4.4197	3.8864	3.9189	2.5434	2.4920		1.8043
H13	2.8545	2.2191	1.1100	2.1290	2.6333	3.8173	3.8729	2.6740	3.2114	3.1186	2.5640	1.8043

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	113.495		C1	C2	H10	110.235
C1	C2	H11	110.092		C2	C1	H7	110.845
C2	C1	H8	111.020		C2	C1	H9	111.004
C2	C3	O4	107.549		C2	C3	H12	111.580
C2	C3	H13	111.469		C3	C2	H10	108.627
C3	C2	H11	107.147		C3	O4	N5	112.402
O4	C3	H12	108.594		O4	C3	H13	108.807
O4	N5	O6	112.110		H7	C1	H8	107.741
H7	C1	H9	108.047		H8	C1	H9	108.050
H10	C2	H11	106.995		H12	C3	H13	108.760

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability