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 MP2=FULL/6-311G**

	hartrees
Energy at 0K	-322.960521
Energy at 298.15K
HF Energy	-321.818974
Nuclear repulsion energy	234.511409

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3016	23.64
2	A'	3104	2944	25.70
3	A'	3083	2925	37.10
4	A'	3080	2922	8.73
5	A'	1661	1575	127.08
6	A'	1544	1464	16.79
7	A'	1528	1449	3.22
8	A'	1514	1436	0.96
9	A'	1445	1371	21.07
10	A'	1434	1360	7.07
11	A'	1347	1277	6.91
12	A'	1184	1123	6.74
13	A'	1114	1056	38.77
14	A'	1078	1023	7.72
15	A'	945	897	86.48
16	A'	848	805	492.23
17	A'	666	632	88.40
18	A'	395	375	0.50
19	A'	354	336	3.95
20	A'	157	149	0.38
21	A"	3175	3012	56.42
22	A"	3155	2993	2.66
23	A"	3136	2975	9.35
24	A"	1521	1443	8.06
25	A"	1338	1269	0.10
26	A"	1293	1227	0.42
27	A"	1209	1147	1.19
28	A"	912	865	1.27
29	A"	781	741	1.38
30	A"	243	231	0.03
31	A"	212	201	0.91
32	A"	99	94	1.32
33	A"	55i	52i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 23339.0 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 22139.3 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=FULL/6-311G**

A	B	C
0.71953	0.04550	0.04385

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.902	2.211	0.000
C2	-1.506	0.736	0.000
C3	0.000	0.572	0.000
O4	0.277	-0.837	0.000
N5	1.671	-1.032	0.000
O6	1.936	-2.186	0.000
H7	-2.988	2.324	0.000
H8	-1.510	2.721	0.885
H9	-1.510	2.721	-0.885
H10	-1.914	0.232	-0.881
H11	-1.914	0.232	0.881
H12	0.440	1.033	0.891
H13	0.440	1.033	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5269	2.5102	3.7461	4.8253	5.8357	1.0922	1.0939	1.0939	2.1662	2.1662	2.7680	2.7680
C2	1.5269		1.5147	2.3773	3.6361	4.5146	2.1720	2.1736	2.1736	1.0940	1.0940	2.1603	2.1603
C3	2.5102	1.5147		1.4358	2.3168	3.3696	3.4635	2.7718	2.7718	2.1340	2.1340	1.0952	1.0952
O4	3.7461	2.3773	1.4358		1.4081	2.1382	4.5439	4.0788	4.0788	2.5917	2.5917	2.0777	2.0777
N5	4.8253	3.6361	2.3168	1.4081		1.1837	5.7421	4.9995	4.9995	3.9022	3.9022	2.5645	2.5645
O6	5.8357	4.5146	3.3696	2.1382	1.1837		6.6767	6.0613	6.0613	4.6303	4.6303	3.6599	3.6599
H7	1.0922	2.1720	3.4635	4.5439	5.7421	6.6767		1.7676	1.7676	2.5111	2.5111	3.7693	3.7693
H8	1.0939	2.1736	2.7718	4.0788	4.9995	6.0613	1.7676		1.7693	3.0787	2.5219	2.5792	3.1312
H9	1.0939	2.1736	2.7718	4.0788	4.9995	6.0613	1.7676	1.7693		2.5219	3.0787	3.1312	2.5792
H10	2.1662	1.0940	2.1340	2.5917	3.9022	4.6303	2.5111	3.0787	2.5219		1.7623	3.0529	2.4860
H11	2.1662	1.0940	2.1340	2.5917	3.9022	4.6303	2.5111	2.5219	3.0787	1.7623		2.4860	3.0529
H12	2.7680	2.1603	1.0952	2.0777	2.5645	3.6599	3.7693	2.5792	3.1312	3.0529	2.4860		1.7816
H13	2.7680	2.1603	1.0952	2.0777	2.5645	3.6599	3.7693	3.1312	2.5792	2.4860	3.0529	1.7816

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.234	C1	C2	H10	110.388
C1	C2	H11	110.388	C2	C1	H7	110.956
C2	C1	H8	110.986	C2	C1	H9	110.986
C2	C3	O4	107.333	C2	C3	H12	110.705
C2	C3	H13	110.705	C3	C2	H10	108.709
C3	C2	H11	108.709	C3	O4	N5	109.103
O4	C3	H12	109.613	O4	C3	H13	109.613
O4	N5	O6	110.875	H7	C1	H8	107.913
H7	C1	H9	107.913	H8	C1	H9	107.950
H10	C2	H11	107.303	H12	C3	H13	108.852

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-322.962879
Energy at 298.15K	-322.971974
HF Energy	-321.818124
Nuclear repulsion energy	242.008672

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3021	23.14
2	A	3173	3010	32.85
3	A	3157	2995	22.00
4	A	3141	2979	11.15
5	A	3091	2933	38.66
6	A	3087	2928	10.98
7	A	3085	2926	17.59
8	A	1670	1584	149.80
9	A	1529	1451	8.92
10	A	1521	1443	7.61
11	A	1510	1432	3.00
12	A	1498	1421	2.65
13	A	1438	1365	8.59
14	A	1426	1353	11.28
15	A	1395	1324	1.07
16	A	1323	1255	5.42
17	A	1312	1245	7.93
18	A	1206	1144	12.18
19	A	1139	1081	11.44
20	A	1121	1063	32.11
21	A	1026	973	10.84
22	A	944	895	63.74
23	A	904	858	1.52
24	A	835	792	338.64
25	A	789	749	105.73
26	A	609	578	83.07
27	A	458	434	18.77
28	A	392	372	3.58
29	A	284	270	2.01
30	A	259	245	1.19
31	A	185	175	0.42
32	A	114	108	0.93
33	A	56	53	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23430.0 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 22225.7 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=FULL/6-311G**

A	B	C
0.25509	0.06883	0.05906

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.158	-0.930	0.183
C2	-1.757	0.458	-0.309
C3	-0.409	0.899	0.221
O4	0.560	-0.028	-0.299
N5	1.778	0.210	0.315
O6	2.568	-0.553	-0.140
H7	-3.138	-1.214	-0.207
H8	-2.208	-0.952	1.276
H9	-1.429	-1.676	-0.140
H10	-1.725	0.479	-1.403
H11	-2.494	1.203	0.008
H12	-0.154	1.909	-0.112
H13	-0.385	0.862	1.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5256	2.5300	2.9037	4.0996	4.7518	1.0929	1.0943	1.0916	2.1650	2.1661	3.4867	2.7628
C2	1.5256		1.5138	2.3669	3.5980	4.4444	2.1711	2.1684	2.1652	1.0945	1.0958	2.1707	2.1642
C3	2.5300	1.5138		1.4381	2.2951	3.3319	3.4776	2.7874	2.7928	2.1326	2.1178	1.0940	1.0948
O4	2.9037	2.3669	1.4381		1.3849	2.0817	3.8851	3.3157	2.5885	2.5884	3.3072	2.0725	2.0712
N5	4.0996	3.5980	2.2951	1.3849		1.1888	5.1451	4.2613	3.7487	3.9118	4.3969	2.6084	2.4705
O6	4.7518	4.4444	3.3319	2.0817	1.1888		5.7451	4.9973	4.1524	4.5930	5.3602	3.6705	3.5831
H7	1.0929	2.1711	3.4776	3.8851	5.1451	5.7451		1.7699	1.7717	2.5089	2.5105	4.3202	3.7690
H8	1.0943	2.1684	2.7874	3.3157	4.2613	4.9973	1.7699		1.7703	3.0752	2.5162	3.7848	2.5714
H9	1.0916	2.1652	2.7928	2.5885	3.7487	4.1524	1.7717	1.7703		2.5159	3.0733	3.8050	3.1060
H10	2.1650	1.0945	2.1326	2.5884	3.9118	4.5930	2.5089	3.0752	2.5159		1.7627	2.4857	3.0551
H11	2.1661	1.0958	2.1178	3.3072	4.3969	5.3602	2.5105	2.5162	3.0733	1.7627		2.4468	2.5047
H12	3.4867	2.1707	1.0940	2.0725	2.6084	3.6705	4.3202	3.7848	3.8050	2.4857	2.4468		1.7854
H13	2.7628	2.1642	1.0948	2.0712	2.4705	3.5831	3.7690	2.5714	3.1060	3.0551	2.5047	1.7854

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.695	C1	C2	H10	110.360
C1	C2	H11	110.370	C2	C1	H7	110.940
C2	C1	H8	110.643	C2	C1	H9	110.550
C2	C3	O4	106.580	C2	C3	H12	111.679
C2	C3	H13	111.111	C3	C2	H10	108.624
C3	C2	H11	107.415	C3	O4	N5	108.766
O4	C3	H12	109.115	O4	C3	H13	108.958
O4	N5	O6	107.723	H7	C1	H8	108.042
H7	C1	H9	108.397	H8	C1	H9	108.171
H10	C2	H11	107.177	H12	C3	H13	109.315

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G**

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 C3H7ONO (Propyl nitrite)

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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