CCCBDB calculation results Page

using model chemistry: PBEPBE/aug-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 PBEPBE/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.323437
Energy at 298.15K	-323.332212
HF Energy	-323.323437
Nuclear repulsion energy	238.393184

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3043	23.35
2	A	3052	3033	33.69
3	A	3029	3011	21.79
4	A	3014	2996	12.21
5	A	2974	2956	32.18
6	A	2972	2954	15.19
7	A	2964	2946	24.04
8	A	1699	1689	296.40
9	A	1428	1419	7.14
10	A	1423	1415	8.86
11	A	1408	1399	2.14
12	A	1404	1395	4.00
13	A	1345	1337	6.34
14	A	1325	1317	6.82
15	A	1308	1300	3.47
16	A	1247	1239	3.03
17	A	1230	1222	6.92
18	A	1131	1124	4.91
19	A	1075	1068	1.74
20	A	1047	1041	13.98
21	A	962	956	7.71
22	A	888	883	37.90
23	A	856	851	1.27
24	A	774	770	165.26
25	A	725	721	133.95
26	A	547	544	74.74
27	A	423	420	27.22
28	A	359	357	2.09
29	A	275	273	2.02
30	A	227	226	0.75
31	A	181	180	0.34
32	A	101	101	0.78
33	A	56	56	0.05

Unscaled Zero Point Vibrational Energy (zpe) 22256.0 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 22120.3 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.24876	0.06617	0.05688

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.234	-0.920	0.182
C2	-1.778	0.459	-0.316
C3	-0.419	0.892	0.225
O4	0.581	-0.030	-0.292
N5	1.824	0.202	0.316
O6	2.629	-0.553	-0.143
H7	-3.231	-1.173	-0.220
H8	-2.300	-0.940	1.286
H9	-1.529	-1.709	-0.133
H10	-1.744	0.478	-1.423
H11	-2.508	1.234	-0.010
H12	-0.155	1.913	-0.110
H13	-0.391	0.858	1.331

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5353	2.5647	2.9900	4.2118	4.8876	1.1048	1.1066	1.1042	2.1834	2.1794	3.5258	2.8069
C2	1.5353		1.5258	2.4102	3.6661	4.5257	2.1869	2.1906	2.1906	1.1070	1.1075	2.1891	2.1908
C3	2.5647	1.5258		1.4559	2.3483	3.3937	3.5169	2.8318	2.8512	2.1545	2.1295	1.1064	1.1071
O4	2.9900	2.4102	1.4559		1.4022	2.1186	3.9806	3.4083	2.7016	2.6353	3.3500	2.0861	2.0902
N5	4.2118	3.6661	2.3483	1.4022		1.1959	5.2658	4.3871	3.8856	3.9781	4.4646	2.6497	2.5229
O6	4.8876	4.5257	3.3937	2.1186	1.1959		5.8935	5.1463	4.3162	4.6715	5.4408	3.7192	3.6450
H7	1.1048	2.1869	3.5169	3.9806	5.2658	5.8935		1.7866	1.7868	2.5261	2.5215	4.3585	3.8209
H8	1.1066	2.1906	2.8318	3.4083	4.3871	5.1463	1.7866		1.7888	3.1077	2.5396	3.8328	2.6229
H9	1.1042	2.1906	2.8512	2.7016	3.8856	4.3162	1.7868	1.7888		2.5480	3.1043	3.8745	3.1676
H10	2.1834	1.1070	2.1545	2.6353	3.9781	4.6715	2.5261	3.1077	2.5480		1.7756	2.5117	3.0920
H11	2.1794	1.1075	2.1295	3.3500	4.4646	5.4408	2.5215	2.5396	3.1043	1.7756		2.4514	2.5341
H12	3.5258	2.1891	1.1064	2.0861	2.6497	3.7192	4.3585	3.8328	3.8745	2.5117	2.4514		1.8015
H13	2.8069	2.1908	1.1071	2.0902	2.5229	3.6450	3.8209	2.6229	3.1676	3.0920	2.5341	1.8015

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	113.823	C1	C2	H10	110.397
C1	C2	H11	110.053	C2	C1	H7	110.805
C2	C1	H8	110.989	C2	C1	H9	111.134
C2	C3	O4	107.843	C2	C3	H12	111.547
C2	C3	H13	111.640	C3	C2	H10	108.795
C3	C2	H11	106.862	C3	O4	N5	110.480
O4	C3	H12	108.236	O4	C3	H13	108.512
O4	N5	O6	109.006	H7	C1	H8	107.787
H7	C1	H9	107.970	H8	C1	H9	108.018
H10	C2	H11	106.606	H12	C3	H13	108.956

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.630
2	C	0.742
3	C	0.995
4	O	-0.454
5	N	0.372
6	O	-0.413
7	H	-0.225
8	H	-0.205
9	H	-0.183
10	H	-0.334
11	H	-0.268
12	H	-0.397
13	H	-0.258

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

	x	y	z	Total
	2.319	-0.739	0.707	2.534
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.853	0.205	-0.676
y	0.205	-35.728	-0.901
z	-0.676	-0.901	-37.747

Traceless
	x	y	z
x	-2.115	0.205	-0.676
y	0.205	2.571	-0.901
z	-0.676	-0.901	-0.456

Polar
3z²-r²	-0.912
x²-y²	-3.124
xy	0.205
xz	-0.676
yz	-0.901

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

	x	y	z
x	11.473	-1.167	-0.042
y	-1.167	8.657	0.048
z	-0.042	0.048	7.621

<r²> (average value of r²) Å²

<r²>	199.379
(<r²>)^1/2	14.120

	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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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