CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-323.604342
Energy at 298.15K	-323.613383
HF Energy	-323.604342
Nuclear repulsion energy	241.883440

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3020	25.76
2	A	3143	3012	37.59
3	A	3137	3006	16.63
4	A	3108	2979	12.44
5	A	3074	2946	29.27
6	A	3064	2936	18.50
7	A	3060	2933	18.86
8	A	1784	1710	255.31
9	A	1484	1422	7.10
10	A	1481	1419	10.77
11	A	1470	1408	3.34
12	A	1461	1400	2.43
13	A	1405	1346	6.43
14	A	1393	1335	7.43
15	A	1365	1309	1.04
16	A	1300	1246	6.23
17	A	1284	1230	11.44
18	A	1184	1135	12.02
19	A	1119	1072	4.49
20	A	1105	1059	26.21
21	A	1015	973	5.95
22	A	933	894	147.40
23	A	890	853	5.95
24	A	862	826	347.30
25	A	781	749	11.80
26	A	635	609	18.37
27	A	458	439	4.65
28	A	386	370	3.51
29	A	285	273	0.71
30	A	237	227	0.53
31	A	184	176	0.42
32	A	108	104	0.86
33	A	50	48	0.02

Unscaled Zero Point Vibrational Energy (zpe) 23196.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 22229.2 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.25878	0.06758	0.05826

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.207	-0.910	0.181
C2	-1.753	0.459	-0.316
C3	-0.402	0.886	0.224
O4	0.582	-0.034	-0.287
N5	1.795	0.202	0.312
O6	2.579	-0.552	-0.142
H7	-3.196	-1.160	-0.220
H8	-2.274	-0.928	1.277
H9	-1.507	-1.694	-0.130
H10	-1.716	0.474	-1.413
H11	-2.476	1.229	-0.012
H12	-0.136	1.896	-0.111
H13	-0.375	0.853	1.321

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5255	2.5463	2.9601	4.1553	4.8098	1.0965	1.0982	1.0957	2.1680	2.1645	3.4999	2.7860
C2	1.5255		1.5158	2.3864	3.6120	4.4516	2.1706	2.1754	2.1748	1.0983	1.0989	2.1731	2.1753
C3	2.5463	1.5158		1.4410	2.3029	3.3303	3.4909	2.8112	2.8285	2.1391	2.1149	1.0972	1.0978
O4	2.9601	2.3864	1.4410		1.3734	2.0682	3.9425	3.3764	2.6724	2.6092	3.3197	2.0669	2.0707
N5	4.1553	3.6120	2.3029	1.3734		1.1792	5.2007	4.3316	3.8328	3.9215	4.4044	2.6031	2.4798
O6	4.8098	4.4516	3.3303	2.0682	1.1792		5.8073	5.0701	4.2422	4.5952	5.3609	3.6557	3.5835
H7	1.0965	2.1706	3.4909	3.9425	5.2007	5.8073		1.7737	1.7741	2.5069	2.5034	4.3261	3.7925
H8	1.0982	2.1754	2.8112	3.3764	4.3316	5.0701	1.7737		1.7759	3.0850	2.5212	3.8046	2.6036
H9	1.0957	2.1748	2.8285	2.6724	3.8328	4.2422	1.7741	1.7759		2.5285	3.0814	3.8429	3.1417
H10	2.1680	1.0983	2.1391	2.6092	3.9215	4.5952	2.5069	3.0850	2.5285		1.7632	2.4927	3.0688
H11	2.1645	1.0989	2.1149	3.3197	4.4044	5.3609	2.5034	2.5212	3.0814	1.7632		2.4354	2.5165
H12	3.4999	2.1731	1.0972	2.0669	2.6031	3.6557	4.3261	3.8046	3.8429	2.4927	2.4354		1.7880
H13	2.7860	2.1753	1.0978	2.0707	2.4798	3.5835	3.7925	2.6036	3.1417	3.0688	2.5165	1.7880

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	113.700	C1	C2	H10	110.377
C1	C2	H11	110.074	C2	C1	H7	110.699
C2	C1	H8	110.973	C2	C1	H9	111.072
C2	C3	O4	107.599	C2	C3	H12	111.540
C2	C3	H13	111.677	C3	C2	H10	108.781
C3	C2	H11	106.889	C3	O4	N5	109.795
O4	C3	H12	108.276	O4	C3	H13	108.542
O4	N5	O6	107.997	H7	C1	H8	107.835
H7	C1	H9	108.047	H8	C1	H9	108.087
H10	C2	H11	106.732	H12	C3	H13	109.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.449
2	C	0.462
3	C	0.871
4	O	-0.541
5	N	0.472
6	O	-0.463
7	H	-0.142
8	H	-0.127
9	H	-0.114
10	H	-0.224
11	H	-0.164
12	H	-0.303
13	H	-0.176

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

	x	y	z	Total
	2.658	-0.958	0.725	2.917
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.205	0.547	-0.670
y	0.547	-35.062	-0.838
z	-0.670	-0.838	-37.228

Traceless
	x	y	z
x	-3.060	0.547	-0.670
y	0.547	3.154	-0.838
z	-0.670	-0.838	-0.094

Polar
3z²-r²	-0.189
x²-y²	-4.143
xy	0.547
xz	-0.670
yz	-0.838

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

	x	y	z
x	10.387	-0.977	-0.008
y	-0.977	8.050	0.010
z	-0.008	0.010	7.116

<r²> (average value of r²) Å²

<r²>	195.126
(<r²>)^1/2	13.969

	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: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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