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 HF/6-31G

	hartrees
Energy at 0K	-321.574772
Energy at 298.15K	-321.583797
HF Energy	-321.574772
Nuclear repulsion energy	234.841128

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	2953	40.44
2	A'	3234	2920	33.30
3	A'	3218	2905	10.28
4	A'	3188	2878	30.75
5	A'	1866	1685	205.85
6	A'	1682	1519	13.13
7	A'	1665	1503	4.70
8	A'	1655	1494	3.49
9	A'	1586	1432	12.39
10	A'	1561	1409	18.66
11	A'	1492	1347	5.74
12	A'	1264	1141	0.64
13	A'	1151	1039	114.94
14	A'	1118	1010	37.96
15	A'	1017	918	280.98
16	A'	975	880	196.90
17	A'	731	660	3.64
18	A'	423	382	2.86
19	A'	378	342	0.17
20	A'	164	148	0.95
21	A"	3298	2977	65.81
22	A"	3264	2947	20.96
23	A"	3241	2926	8.53
24	A"	1659	1498	9.72
25	A"	1453	1312	0.00
26	A"	1397	1261	1.03
27	A"	1310	1183	2.40
28	A"	999	902	1.74
29	A"	846	763	2.11
30	A"	244	220	0.00
31	A"	198	179	2.08
32	A"	103	93	3.76
33	A"	37	34	0.48

Unscaled Zero Point Vibrational Energy (zpe) 24841.9 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 22429.7 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 HF/6-31G

A	B	C
0.73816	0.04512	0.04354

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.028	2.124	0.000
C2	-1.515	0.681	0.000
C3	0.000	0.624	0.000
O4	0.360	-0.783	0.000
N5	1.714	-1.005	0.000
O6	1.974	-2.153	0.000
H7	-3.110	2.143	0.000
H8	-1.689	2.665	0.877
H9	-1.689	2.665	-0.877
H10	-1.883	0.150	-0.870
H11	-1.883	0.150	0.870
H12	0.421	1.088	0.881
H13	0.421	1.088	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5314	2.5219	3.7615	4.8772	5.8564	1.0829	1.0849	1.0849	2.1613	2.1613	2.8006	2.8006
C2	1.5314		1.5163	2.3789	3.6427	4.4944	2.1639	2.1765	2.1765	1.0834	1.0834	2.1658	2.1658
C3	2.5219	1.5163		1.4523	2.3646	3.4067	3.4613	2.7906	2.7906	2.1282	2.1282	1.0809	1.0809
O4	3.7615	2.3789	1.4523		1.3720	2.1165	4.5391	4.1056	4.1056	2.5812	2.5812	2.0689	2.0689
N5	4.8772	3.6427	2.3646	1.3720		1.1769	5.7604	5.0811	5.0811	3.8775	3.8775	2.6131	2.6131
O6	5.8564	4.4944	3.4067	2.1165	1.1769		6.6557	6.1151	6.1151	4.5760	4.5760	3.7000	3.7000
H7	1.0829	2.1639	3.4613	4.5391	5.7604	6.6557		1.7498	1.7498	2.4963	2.4963	3.7891	3.7891
H8	1.0849	2.1765	2.7906	4.1056	5.0811	6.1151	1.7498		1.7548	3.0681	2.5218	2.6340	3.1669
H9	1.0849	2.1765	2.7906	4.1056	5.0811	6.1151	1.7498	1.7548		2.5218	3.0681	3.1669	2.6340
H10	2.1613	1.0834	2.1282	2.5812	3.8775	4.5760	2.4963	3.0681	2.5218		1.7405	3.0423	2.4879
H11	2.1613	1.0834	2.1282	2.5812	3.8775	4.5760	2.4963	2.5218	3.0681	1.7405		2.4879	3.0423
H12	2.8006	2.1658	1.0809	2.0689	2.6131	3.7000	3.7891	2.6340	3.1669	3.0423	2.4879		1.7616
H13	2.8006	2.1658	1.0809	2.0689	2.6131	3.7000	3.7891	3.1669	2.6340	2.4879	3.0423	1.7616

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	111.680	C1	C2	H10	110.324
C1	C2	H11	110.324	C2	C1	H7	110.559
C2	C1	H8	111.448	C2	C1	H9	111.448
C2	C3	O4	106.497	C2	C3	H12	111.911
C2	C3	H13	111.911	C3	C2	H10	108.748
C3	C2	H11	108.748	C3	O4	N5	113.667
O4	C3	H12	108.625	O4	C3	H13	108.625
O4	N5	O6	112.042	H7	C1	H8	107.639
H7	C1	H9	107.639	H8	C1	H9	107.937
H10	C2	H11	106.876	H12	C3	H13	109.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.472
2	C	-0.317
3	C	0.038
4	O	-0.594
5	N	0.457
6	O	-0.331
7	H	0.172
8	H	0.157
9	H	0.157
10	H	0.185
11	H	0.185
12	H	0.181
13	H	0.181

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

	x	y	z	Total
	-1.646	3.449	0.000	3.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.052	2.704	0.000
y	2.704	-41.884	0.000
z	0.000	0.000	-35.144

Traceless
	x	y	z
x	-0.538	2.704	0.000
y	2.704	-4.786	0.000
z	0.000	0.000	5.324

Polar
3z²-r²	10.647
x²-y²	2.832
xy	2.704
xz	0.000
yz	0.000

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

	x	y	z
x	7.062	-1.904	0.000
y	-1.904	7.628	0.000
z	0.000	0.000	5.046

<r²> (average value of r²) Å²

<r²>	245.238
(<r²>)^1/2	15.660

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-321.574917
Energy at 298.15K	-321.584061
HF Energy	-321.574917
Nuclear repulsion energy	239.339015

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	2977	43.62
2	A	3288	2969	32.32
3	A	3260	2944	55.25
4	A	3243	2928	18.78
5	A	3234	2920	13.56
6	A	3196	2886	20.07
7	A	3190	2880	37.27
8	A	1866	1685	201.43
9	A	1678	1515	10.52
10	A	1666	1504	9.83
11	A	1654	1493	8.90
12	A	1644	1484	2.51
13	A	1583	1430	9.26
14	A	1550	1399	25.54
15	A	1537	1388	0.43
16	A	1439	1299	0.87
17	A	1394	1259	3.73
18	A	1301	1175	4.48
19	A	1247	1126	8.67
20	A	1171	1057	52.02
21	A	1096	990	107.57
22	A	1030	930	48.64
23	A	995	898	387.92
24	A	947	855	3.63
25	A	874	789	13.64
26	A	674	609	3.19
27	A	509	460	0.96
28	A	359	324	1.21
29	A	276	249	0.63
30	A	206	186	1.91
31	A	182	164	0.45
32	A	118	106	2.99
33	A	30	27	1.44

Unscaled Zero Point Vibrational Energy (zpe) 24866.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 22451.6 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 HF/6-31G

A	B	C
0.33300	0.05766	0.05242

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.200	-0.929	0.182
C2	-1.768	0.447	-0.329
C3	-0.433	0.911	0.229
O4	0.581	-0.010	-0.253
N5	1.820	0.201	0.298
O6	2.596	-0.562	-0.151
H7	-3.162	-1.209	-0.231
H8	-2.292	-0.936	1.263
H9	-1.483	-1.689	-0.098
H10	-1.708	0.440	-1.411
H11	-2.512	1.192	-0.062
H12	-0.177	1.902	-0.115
H13	-0.421	0.900	1.309

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5301	2.5516	2.9614	4.1773	4.8218	1.0832	1.0851	1.0812	2.1572	2.1579	3.4926	2.7894
C2	1.5301		1.5194	2.3946	3.6507	4.4833	2.1660	2.1727	2.1667	1.0836	1.0861	2.1670	2.1687
C3	2.5516	1.5194		1.4524	2.3635	3.3903	3.4855	2.8171	2.8224	2.1299	2.1175	1.0798	1.0804
O4	2.9614	2.3946	1.4524		1.3719	2.0921	3.9303	3.3782	2.6651	2.6048	3.3239	2.0615	2.0667
N5	4.1773	3.6507	2.3635	1.3719		1.1776	5.2040	4.3740	3.8253	3.9275	4.4583	2.6558	2.5558
O6	4.8218	4.4833	3.3903	2.0921	1.1776		5.7947	5.1025	4.2320	4.5960	5.4019	3.7106	3.6568
H7	1.0832	2.1660	3.4855	3.9303	5.2040	5.7947		1.7502	1.7512	2.4942	2.4927	4.3126	3.7853
H8	1.0851	2.1727	2.8171	3.3782	4.3740	5.1025	1.7502		1.7532	3.0632	2.5160	3.7981	2.6215
H9	1.0812	2.1667	2.8224	2.6651	3.8253	4.2320	1.7512	1.7532		2.5110	3.0590	3.8208	3.1313
H10	2.1572	1.0836	2.1299	2.6048	3.9275	4.5960	2.4942	3.0632	2.5110		1.7412	2.4827	3.0441
H11	2.1579	1.0861	2.1175	3.3239	4.4583	5.4019	2.4927	2.5160	3.0590	1.7412		2.4411	2.5173
H12	3.4926	2.1670	1.0798	2.0615	2.6558	3.7106	4.3126	3.7981	3.8208	2.4827	2.4411		1.7583
H13	2.7894	2.1687	1.0804	2.0667	2.5558	3.6568	3.7853	2.6215	3.1313	3.0441	2.5173	1.7583

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	113.590	C1	C2	H10	110.067
C1	C2	H11	109.975	C2	C1	H7	110.797
C2	C1	H8	111.218	C2	C1	H9	110.978
C2	C3	O4	107.350	C2	C3	H12	111.853
C2	C3	H13	111.953	C3	C2	H10	108.658
C3	C2	H11	107.557	C3	O4	N5	113.594
O4	C3	H12	108.102	O4	C3	H13	108.476
O4	N5	O6	110.058	H7	C1	H8	107.637
H7	C1	H9	108.016	H8	C1	H9	108.055
H10	C2	H11	106.736	H12	C3	H13	108.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	-0.323
3	C	0.025
4	O	-0.588
5	N	0.458
6	O	-0.331
7	H	0.160
8	H	0.148
9	H	0.189
10	H	0.186
11	H	0.165
12	H	0.185
13	H	0.182

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

	x	y	z	Total
	-3.004	1.858	0.928	3.652
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.589	1.237	0.530
y	1.237	-35.624	-0.876
z	0.530	-0.876	-36.804

Traceless
	x	y	z
x	-5.375	1.237	0.530
y	1.237	3.573	-0.876
z	0.530	-0.876	1.802

Polar
3z²-r²	3.604
x²-y²	-5.965
xy	1.237
xz	0.530
yz	-0.876

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

	x	y	z
x	8.484	-0.883	-0.142
y	-0.883	5.854	0.199
z	-0.142	0.199	5.239

<r²> (average value of r²) Å²

<r²>	212.129
(<r²>)^1/2	14.565

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

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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