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/6-311G*

	hartrees
Energy at 0K	-321.816537
Energy at 298.15K	-321.825713
HF Energy	-321.816537
Nuclear repulsion energy	238.295860

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	2938	59.19
2	A'	3213	2905	55.95
3	A'	3201	2895	14.75
4	A'	3178	2874	33.11
5	A'	2013	1820	262.05
6	A'	1666	1506	11.23
7	A'	1643	1485	4.88
8	A'	1626	1471	0.79
9	A'	1579	1428	24.32
10	A'	1555	1406	6.00
11	A'	1465	1325	11.39
12	A'	1277	1155	18.60
13	A'	1201	1086	142.33
14	A'	1119	1012	443.29
15	A'	1113	1007	121.21
16	A'	980	886	4.11
17	A'	780	705	2.71
18	A'	443	401	2.03
19	A'	385	348	0.19
20	A'	172	156	1.01
21	A"	3266	2954	114.97
22	A"	3238	2928	18.39
23	A"	3219	2911	4.92
24	A"	1635	1478	7.49
25	A"	1446	1308	0.38
26	A"	1396	1262	1.15
27	A"	1301	1177	2.17
28	A"	971	878	1.38
29	A"	818	740	0.89
30	A"	254	230	0.01
31	A"	212	192	0.63
32	A"	111	101	2.98
33	A"	55	50	0.03

Unscaled Zero Point Vibrational Energy (zpe) 24887.4 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 22508.2 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 HF/6-311G*

A	B	C
0.74972	0.04653	0.04489

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.009	2.096	0.000
C2	-1.513	0.652	0.000
C3	0.000	0.576	0.000
O4	0.360	-0.798	0.000
N5	1.684	-0.963	0.000
O6	1.978	-2.072	0.000
H7	-3.092	2.131	0.000
H8	-1.665	2.636	0.877
H9	-1.665	2.636	-0.877
H10	-1.889	0.126	-0.871
H11	-1.889	0.126	0.871
H12	0.419	1.051	0.879
H13	0.419	1.051	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5268	2.5195	3.7405	4.7959	5.7681	1.0838	1.0858	1.0858	2.1580	2.1580	2.7856	2.7856
C2	1.5268		1.5149	2.3692	3.5822	4.4281	2.1634	2.1744	2.1744	1.0851	1.0851	2.1597	2.1597
C3	2.5195	1.5149		1.4202	2.2815	3.3051	3.4613	2.7903	2.7903	2.1285	2.1285	1.0838	1.0838
O4	3.7405	2.3692	1.4202		1.3341	2.0589	4.5276	4.0822	4.0822	2.5831	2.5831	2.0484	2.0484
N5	4.7959	3.5822	2.2815	1.3341		1.1473	5.6911	4.9941	4.9941	3.8359	3.8359	2.5362	2.5362
O6	5.7681	4.4281	3.3051	2.0589	1.1473		6.5857	6.0172	6.0172	4.5323	4.5323	3.6000	3.6000
H7	1.0838	2.1634	3.4613	4.5276	5.6911	6.5857		1.7498	1.7498	2.4954	2.4954	3.7771	3.7771
H8	1.0858	2.1744	2.7903	4.0822	4.9941	6.0172	1.7498		1.7537	3.0673	2.5208	2.6180	3.1524
H9	1.0858	2.1744	2.7903	4.0822	4.9941	6.0172	1.7498	1.7537		2.5208	3.0673	3.1524	2.6180
H10	2.1580	1.0851	2.1285	2.5831	3.8359	4.5323	2.4954	3.0673	2.5208		1.7414	3.0410	2.4870
H11	2.1580	1.0851	2.1285	2.5831	3.8359	4.5323	2.4954	2.5208	3.0673	1.7414		2.4870	3.0410
H12	2.7856	2.1597	1.0838	2.0484	2.5362	3.6000	3.7771	2.6180	3.1524	3.0410	2.4870		1.7584
H13	2.7856	2.1597	1.0838	2.0484	2.5362	3.6000	3.7771	3.1524	2.6180	2.4870	3.0410	1.7584

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	111.856	C1	C2	H10	110.276
C1	C2	H11	110.276	C2	C1	H7	110.791
C2	C1	H8	111.550	C2	C1	H9	111.550
C2	C3	O4	107.602	C2	C3	H12	111.337
C2	C3	H13	111.337	C3	C2	H10	108.777
C3	C2	H11	108.777	C3	O4	N5	111.821
O4	C3	H12	109.044	O4	C3	H13	109.044
O4	N5	O6	111.931	H7	C1	H8	107.516
H7	C1	H9	107.516	H8	C1	H9	107.722
H10	C2	H11	106.725	H12	C3	H13	108.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.627
2	C	-0.447
3	C	-0.114
4	O	-0.370
5	N	0.323
6	O	-0.267
7	H	0.224
8	H	0.209
9	H	0.209
10	H	0.221
11	H	0.221
12	H	0.209
13	H	0.209

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

	x	y	z	Total
	-1.551	2.757	0.000	3.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.673	2.344	0.000
y	2.344	-40.773	0.000
z	0.000	0.000	-34.743

Traceless
	x	y	z
x	-0.915	2.344	0.000
y	2.344	-4.065	0.000
z	0.000	0.000	4.979

Polar
3z²-r²	9.958
x²-y²	2.100
xy	2.344
xz	0.000
yz	0.000

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

	x	y	z
x	7.317	-1.682	0.000
y	-1.682	7.649	0.000
z	0.000	0.000	5.376

<r²> (average value of r²) Å²

<r²>	238.640
(<r²>)^1/2	15.448

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-321.816698
Energy at 298.15K	-321.825984
HF Energy	-321.816698
Nuclear repulsion energy	242.479860

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	2953	65.58
2	A	3262	2950	64.51
3	A	3239	2930	68.31
4	A	3222	2914	34.99
5	A	3212	2905	18.25
6	A	3189	2884	18.68
7	A	3180	2876	42.15
8	A	2012	1820	255.22
9	A	1664	1504	7.74
10	A	1641	1484	9.34
11	A	1630	1475	8.52
12	A	1615	1460	1.65
13	A	1566	1416	28.71
14	A	1556	1407	4.02
15	A	1510	1365	2.96
16	A	1431	1294	2.77
17	A	1399	1266	3.53
18	A	1297	1173	18.19
19	A	1261	1140	18.11
20	A	1183	1070	136.53
21	A	1117	1010	506.10
22	A	1103	997	33.86
23	A	1002	906	1.29
24	A	944	854	0.18
25	A	858	776	5.51
26	A	718	650	1.62
27	A	519	469	0.80
28	A	357	323	0.56
29	A	294	266	0.48
30	A	209	189	0.56
31	A	195	176	0.31
32	A	125	113	2.25
33	A	51	46	0.54

Unscaled Zero Point Vibrational Energy (zpe) 24912.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 22530.8 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/6-311G*

A	B	C
0.35147	0.05858	0.05337

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.192	-0.903	0.178
C2	-1.729	0.466	-0.318
C3	-0.377	0.885	0.226
O4	0.591	-0.035	-0.268
N5	1.777	0.194	0.300
O6	2.519	-0.557	-0.145
H7	-3.170	-1.147	-0.224
H8	-2.268	-0.923	1.261
H9	-1.504	-1.681	-0.123
H10	-1.686	0.477	-1.402
H11	-2.445	1.229	-0.025
H12	-0.102	1.877	-0.109
H13	-0.354	0.862	1.308

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5275	2.5486	2.9495	4.1196	4.7347	1.0843	1.0860	1.0822	2.1577	2.1564	3.4897	2.7877
C2	1.5275		1.5165	2.3744	3.5703	4.3726	2.1645	2.1707	2.1679	1.0853	1.0869	2.1637	2.1657
C3	2.5486	1.5165		1.4245	2.2633	3.2562	3.4830	2.8139	2.8251	2.1286	2.1117	1.0821	1.0827
O4	2.9495	2.3744	1.4245		1.3344	2.0005	3.9219	3.3616	2.6685	2.5951	3.2983	2.0410	2.0454
N5	4.1196	3.5703	2.2633	1.3344		1.1454	5.1515	4.3045	3.8025	3.8689	4.3594	2.5561	2.4504
O6	4.7347	4.3726	3.2562	2.0005	1.1454		5.7192	5.0020	4.1768	4.5087	5.2769	3.5775	3.5184
H7	1.0843	2.1645	3.4830	3.9219	5.1515	5.7192		1.7515	1.7521	2.4953	2.4921	4.3089	3.7827
H8	1.0860	2.1707	2.8139	3.3616	4.3045	5.0020	1.7515		1.7536	3.0645	2.5137	3.7956	2.6175
H9	1.0822	2.1679	2.8251	2.6685	3.8025	4.1768	1.7521	1.7536		2.5153	3.0607	3.8249	3.1371
H10	2.1577	1.0853	2.1286	2.5951	3.8689	4.5087	2.4953	3.0645	2.5153		1.7431	2.4784	3.0442
H11	2.1564	1.0869	2.1117	3.2983	4.3594	5.2769	2.4921	2.5137	3.0607	1.7431		2.4321	2.5069
H12	3.4897	2.1637	1.0821	2.0410	2.5561	3.5775	4.3089	3.7956	3.8249	2.4784	2.4321		1.7608
H13	2.7877	2.1657	1.0827	2.0454	2.4504	3.5184	3.7827	2.6175	3.1371	3.0442	2.5069	1.7608

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	113.705	C1	C2	H10	110.201
C1	C2	H11	110.003	C2	C1	H7	110.800
C2	C1	H8	111.193	C2	C1	H9	111.193
C2	C3	O4	107.633	C2	C3	H12	111.650
C2	C3	H13	111.777	C3	C2	H10	108.660
C3	C2	H11	107.261	C3	O4	N5	110.200
O4	C3	H12	108.249	O4	C3	H13	108.571
O4	N5	O6	107.306	H7	C1	H8	107.608
H7	C1	H9	107.943	H8	C1	H9	107.951
H10	C2	H11	106.738	H12	C3	H13	108.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.617
2	C	-0.447
3	C	-0.137
4	O	-0.369
5	N	0.325
6	O	-0.266
7	H	0.215
8	H	0.202
9	H	0.233
10	H	0.222
11	H	0.211
12	H	0.217
13	H	0.211

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

	x	y	z	Total
	-2.561	1.545	0.619	3.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.567	0.854	0.256
y	0.854	-35.864	-0.806
z	0.256	-0.806	-36.035

Traceless
	x	y	z
x	-4.617	0.854	0.256
y	0.854	2.437	-0.806
z	0.256	-0.806	2.180

Polar
3z²-r²	4.361
x²-y²	-4.703
xy	0.854
xz	0.256
yz	-0.806

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

	x	y	z
x	8.462	-0.634	-0.087
y	-0.634	6.213	0.137
z	-0.087	0.137	5.563

<r²> (average value of r²) Å²

<r²>	208.465
(<r²>)^1/2	14.438

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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