CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-323.324479
Energy at 298.15K	-323.333534
HF Energy	-323.324479
Nuclear repulsion energy	242.203088

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3033	20.27
2	A	3142	3023	30.31
3	A	3122	3003	21.89
4	A	3102	2984	14.17
5	A	3060	2943	25.45
6	A	3057	2941	27.99
7	A	3055	2938	12.10
8	A	1824	1755	252.40
9	A	1478	1422	7.73
10	A	1471	1415	10.47
11	A	1457	1401	1.05
12	A	1450	1394	2.81
13	A	1402	1349	6.78
14	A	1395	1341	9.39
15	A	1362	1310	2.24
16	A	1297	1248	2.94
17	A	1280	1231	11.63
18	A	1181	1136	9.41
19	A	1121	1078	16.96
20	A	1114	1072	23.99
21	A	1018	979	7.53
22	A	934	899	125.24
23	A	895	861	2.36
24	A	858	826	316.65
25	A	782	752	19.37
26	A	627	603	32.75
27	A	457	440	6.37
28	A	388	373	2.85
29	A	288	277	0.66
30	A	244	235	0.81
31	A	185	178	0.57
32	A	107	103	0.91
33	A	57	55	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23181.4 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 22298.2 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 HSEh1PBE/cc-pVDZ

A	B	C
0.25627	0.06853	0.05883

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.180	-0.918	0.181
C2	-1.752	0.459	-0.310
C3	-0.402	0.892	0.221
O4	0.573	-0.030	-0.292
N5	1.787	0.204	0.315
O6	2.562	-0.554	-0.143
H7	-3.167	-1.191	-0.221
H8	-2.245	-0.943	1.281
H9	-1.458	-1.686	-0.133
H10	-1.719	0.478	-1.412
H11	-2.487	1.222	-0.001
H12	-0.140	1.907	-0.116
H13	-0.372	0.862	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5238	2.5373	2.9317	4.1251	4.7673	1.1002	1.1020	1.0997	2.1685	2.1699	3.4978	2.7822
C2	1.5238		1.5137	2.3766	3.6031	4.4350	2.1754	2.1774	2.1719	1.1025	1.1030	2.1760	2.1755
C3	2.5373	1.5137		1.4368	2.2966	3.3181	3.4894	2.8081	2.8072	2.1375	2.1220	1.1015	1.1024
O4	2.9317	2.3766	1.4368		1.3771	2.0621	3.9173	3.3543	2.6251	2.6011	3.3189	2.0719	2.0724
N5	4.1251	3.6031	2.2966	1.3771		1.1769	5.1748	4.3019	3.7816	3.9174	4.4045	2.6073	2.4714
O6	4.7673	4.4350	3.3181	2.0621	1.1769		5.7653	5.0285	4.1762	4.5828	5.3539	3.6550	3.5719
H7	1.1002	2.1754	3.4894	3.9173	5.1748	5.7653		1.7799	1.7818	2.5107	2.5165	4.3329	3.7958
H8	1.1020	2.1774	2.8081	3.3543	4.3019	5.0285	1.7799		1.7808	3.0904	2.5280	3.8086	2.6014
H9	1.0997	2.1719	2.8072	2.6251	3.7816	4.1762	1.7818	1.7808		2.5270	3.0870	3.8268	3.1283
H10	2.1685	1.1025	2.1375	2.6011	3.9174	4.5828	2.5107	3.0904	2.5270		1.7699	2.4929	3.0720
H11	2.1699	1.1030	2.1220	3.3189	4.4045	5.3539	2.5165	2.5280	3.0870	1.7699		2.4474	2.5207
H12	3.4978	2.1760	1.1015	2.0719	2.6073	3.6550	4.3329	3.8086	3.8268	2.4929	2.4474		1.7928
H13	2.7822	2.1755	1.1024	2.0724	2.4714	3.5719	3.7958	2.6014	3.1283	3.0720	2.5207	1.7928

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	113.301	C1	C2	H10	110.291
C1	C2	H11	110.363	C2	C1	H7	110.972
C2	C1	H8	111.023	C2	C1	H9	110.723
C2	C3	O4	107.286	C2	C3	H12	111.647
C2	C3	H13	111.555	C3	C2	H10	108.559
C3	C2	H11	107.331	C3	O4	N5	109.393
O4	C3	H12	108.702	O4	C3	H13	108.695
O4	N5	O6	107.431	H7	C1	H8	107.850
H7	C1	H9	108.185	H8	C1	H9	107.963
H10	C2	H11	106.740	H12	C3	H13	108.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.112
3	C	0.110
4	O	-0.242
5	N	0.158
6	O	-0.147
7	H	0.047
8	H	0.046
9	H	0.051
10	H	0.052
11	H	0.041
12	H	0.051
13	H	0.040

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

	x	y	z	Total
	2.242	-0.822	0.707	2.490
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.221	0.499	-0.654
y	0.499	-34.640	-0.775
z	-0.654	-0.775	-36.686

Traceless
	x	y	z
x	-2.558	0.499	-0.654
y	0.499	2.814	-0.775
z	-0.654	-0.775	-0.256

Polar
3z²-r²	-0.511
x²-y²	-3.581
xy	0.499
xz	-0.654
yz	-0.775

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

	x	y	z
x	9.077	-1.092	0.008
y	-1.092	6.818	-0.039
z	0.008	-0.039	5.884

<r²> (average value of r²) Å²

<r²>	193.184
(<r²>)^1/2	13.899

	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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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