CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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/TZVP

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

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-323.670068
Energy at 298.15K	-323.679121
HF Energy	-323.670068
Nuclear repulsion energy	241.858983

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	2997	25.20
2	A	3133	2989	36.14
3	A	3121	2978	19.40
4	A	3098	2956	11.92
5	A	3065	2924	31.40
6	A	3059	2919	23.19
7	A	3058	2917	7.76
8	A	1791	1709	271.75
9	A	1512	1443	9.52
10	A	1505	1436	9.86
11	A	1494	1426	4.26
12	A	1483	1415	3.00
13	A	1426	1361	8.30
14	A	1409	1344	9.13
15	A	1388	1325	1.41
16	A	1315	1254	3.67
17	A	1299	1239	10.99
18	A	1195	1140	10.41
19	A	1128	1076	8.45
20	A	1102	1051	23.53
21	A	1022	975	8.14
22	A	940	897	98.09
23	A	888	847	3.56
24	A	851	812	391.00
25	A	788	751	33.41
26	A	628	600	35.35
27	A	459	438	7.23
28	A	382	364	2.52
29	A	282	269	1.07
30	A	242	231	0.67
31	A	184	176	0.52
32	A	115	109	1.12
33	A	50	48	0.04

Unscaled Zero Point Vibrational Energy (zpe) 23277.8 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 22207.0 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/TZVP

A	B	C
0.26597	0.06630	0.05765

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.198	-0.912	0.180
C2	-1.753	0.458	-0.313
C3	-0.405	0.886	0.224
O4	0.579	-0.031	-0.288
N5	1.795	0.201	0.310
O6	2.576	-0.551	-0.141
H7	-3.182	-1.165	-0.217
H8	-2.263	-0.934	1.270
H9	-1.498	-1.686	-0.132
H10	-1.719	0.476	-1.405
H11	-2.475	1.220	-0.009
H12	-0.145	1.893	-0.107
H13	-0.382	0.853	1.315

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5225	2.5396	2.9509	4.1472	4.7988	1.0905	1.0922	1.0895	2.1610	2.1575	3.4877	2.7752
C2	1.5225		1.5125	2.3826	3.6107	4.4480	2.1648	2.1688	2.1669	1.0924	1.0933	2.1646	2.1646
C3	2.5396	1.5125		1.4392	2.3053	3.3291	3.4802	2.8033	2.8174	2.1320	2.1099	1.0914	1.0921
O4	2.9509	2.3826	1.4392		1.3746	2.0688	3.9285	3.3647	2.6606	2.6045	3.3124	2.0640	2.0680
N5	4.1472	3.6107	2.3053	1.3746		1.1743	5.1873	4.3216	3.8211	3.9190	4.4013	2.6075	2.4848
O6	4.7988	4.4480	3.3291	2.0688	1.1743		5.7909	5.0554	4.2298	4.5932	5.3543	3.6576	3.5836
H7	1.0905	2.1648	3.4802	3.9285	5.1873	5.7909		1.7634	1.7641	2.4994	2.4961	4.3111	3.7762
H8	1.0922	2.1688	2.8033	3.3647	4.3216	5.0554	1.7634		1.7654	3.0726	2.5131	3.7910	2.5949
H9	1.0895	2.1669	2.8174	2.6606	3.8211	4.2298	1.7641	1.7654		2.5194	3.0682	3.8266	3.1286
H10	2.1610	1.0924	2.1320	2.6045	3.9190	4.5932	2.4994	3.0726	2.5194		1.7536	2.4832	3.0538
H11	2.1575	1.0933	2.1099	3.3124	4.4013	5.3543	2.4961	2.5131	3.0682	1.7536		2.4275	2.5034
H12	3.4877	2.1646	1.0914	2.0640	2.6075	3.6576	4.3111	3.7910	3.8266	2.4832	2.4275		1.7774
H13	2.7752	2.1646	1.0921	2.0680	2.4848	3.5836	3.7762	2.5949	3.1286	3.0538	2.5034	1.7774

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	113.600	C1	C2	H10	110.376
C1	C2	H11	110.055	C2	C1	H7	110.802
C2	C1	H8	111.021	C2	C1	H9	111.026
C2	C3	O4	107.620	C2	C3	H12	111.442
C2	C3	H13	111.396	C3	C2	H10	108.789
C3	C2	H11	107.040	C3	O4	N5	110.006
O4	C3	H12	108.522	O4	C3	H13	108.794
O4	N5	O6	108.258	H7	C1	H8	107.785
H7	C1	H9	108.038	H8	C1	H9	108.037
H10	C2	H11	106.700	H12	C3	H13	108.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.165
3	C	-0.143
4	O	-0.159
5	N	0.059
6	O	-0.098
7	H	0.130
8	H	0.112
9	H	0.134
10	H	0.124
11	H	0.117
12	H	0.141
13	H	0.127

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

	x	y	z	Total
	2.531	-0.936	0.802	2.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.915	0.580	-0.699
y	0.580	-34.820	-0.770
z	-0.699	-0.770	-37.232

Traceless
	x	y	z
x	-2.889	0.580	-0.699
y	0.580	3.254	-0.770
z	-0.699	-0.770	-0.365

Polar
3z²-r²	-0.729
x²-y²	-4.096
xy	0.580
xz	-0.699
yz	-0.770

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

	x	y	z
x	9.748	-1.062	-0.027
y	-1.062	7.296	-0.018
z	-0.027	-0.018	6.443

<r²> (average value of r²) Å²

<r²>	196.619
(<r²>)^1/2	14.022

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

using model chemistry: mPW1PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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