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 B3LYP/3-21G

	hartrees
Energy at 0K	-321.842955
Energy at 298.15K
HF Energy	-321.842955
Nuclear repulsion energy	228.522761

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3013	26.34
2	A'	3075	2967	22.21
3	A'	3054	2947	29.66
4	A'	3050	2943	6.09
5	A'	1577	1522	9.34
6	A'	1566	1511	0.48
7	A'	1556	1502	2.96
8	A'	1471	1419	11.42
9	A'	1462	1411	91.75
10	A'	1399	1350	44.00
11	A'	1353	1305	36.28
12	A'	1158	1118	0.06
13	A'	1027	991	2.59
14	A'	995	960	23.97
15	A'	927	895	82.38
16	A'	836	807	327.72
17	A'	599	578	10.92
18	A'	359	346	0.33
19	A'	344	332	0.82
20	A'	143	138	0.13
21	A"	3130	3021	61.09
22	A"	3103	2994	0.03
23	A"	3090	2981	11.09
24	A"	1570	1515	9.94
25	A"	1358	1311	0.12
26	A"	1285	1240	0.03
27	A"	1179	1137	0.07
28	A"	932	899	1.70
29	A"	790	762	4.18
30	A"	241	232	0.00
31	A"	195	188	1.23
32	A"	98	94	1.52
33	A"	67i	65i	0.41

Unscaled Zero Point Vibrational Energy (zpe) 22988.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22181.5 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 B3LYP/3-21G

A	B	C
0.68434	0.04324	0.04162

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.888	2.298	0.000
C2	-1.519	0.800	0.000
C3	0.000	0.605	0.000
O4	0.221	-0.860	0.000
N5	1.721	-1.101	0.000
O6	1.942	-2.297	0.000
H7	-2.975	2.427	0.000
H8	-1.486	2.799	0.888
H9	-1.486	2.799	-0.888
H10	-1.934	0.304	-0.884
H11	-1.934	0.304	0.884
H12	0.451	1.052	0.892
H13	0.451	1.052	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5428	2.5360	3.7982	4.9575	5.9820	1.0945	1.0961	1.0961	2.1816	2.1816	2.7961	2.7961
C2	1.5428		1.5313	2.4054	3.7562	4.6444	2.1829	2.1872	2.1872	1.0951	1.0951	2.1768	2.1768
C3	2.5360	1.5313		1.4822	2.4231	3.4919	3.4882	2.7943	2.7943	2.1473	2.1473	1.0951	1.0951
O4	3.7982	2.4054	1.4822		1.5184	2.2416	4.5848	4.1343	4.1343	2.6041	2.6041	2.1230	2.1230
N5	4.9575	3.7562	2.4231	1.5184		1.2160	5.8730	5.1261	5.1261	4.0136	4.0136	2.6544	2.6544
O6	5.9820	4.6444	3.4919	2.2416	1.2160		6.8182	6.2051	6.2051	4.7506	4.7506	3.7731	3.7731
H7	1.0945	2.1829	3.4882	4.5848	5.8730	6.8182		1.7736	1.7736	2.5238	2.5238	3.7973	3.7973
H8	1.0961	2.1872	2.7943	4.1343	5.1261	6.2051	1.7736		1.7767	3.0926	2.5344	2.6076	3.1576
H9	1.0961	2.1872	2.7943	4.1343	5.1261	6.2051	1.7736	1.7767		2.5344	3.0926	3.1576	2.6076
H10	2.1816	1.0951	2.1473	2.6041	4.0136	4.7506	2.5238	3.0926	2.5344		1.7677	3.0658	2.4989
H11	2.1816	1.0951	2.1473	2.6041	4.0136	4.7506	2.5238	2.5344	3.0926	1.7677		2.4989	3.0658
H12	2.7961	2.1768	1.0951	2.1230	2.6544	3.7731	3.7973	2.6076	3.1576	3.0658	2.4989		1.7846
H13	2.7961	2.1768	1.0951	2.1230	2.6544	3.7731	3.7973	3.1576	2.6076	2.4989	3.0658	1.7846

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	111.165	C1	C2	H10	110.438
C1	C2	H11	110.438	C2	C1	H7	110.573
C2	C1	H8	110.822	C2	C1	H9	110.822
C2	C3	O4	105.907	C2	C3	H12	110.864
C2	C3	H13	110.864	C3	C2	H10	108.540
C3	C2	H11	108.540	C3	O4	N5	107.705
O4	C3	H12	110.014	O4	C3	H13	110.014
O4	N5	O6	109.625	H7	C1	H8	108.122
H7	C1	H9	108.122	H8	C1	H9	108.277
H10	C2	H11	107.618	H12	C3	H13	109.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.563
2	C	-0.413
3	C	-0.124
4	O	-0.358
5	N	0.297
6	O	-0.250
7	H	0.202
8	H	0.192
9	H	0.192
10	H	0.211
11	H	0.211
12	H	0.202
13	H	0.202

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

	x	y	z	Total
	-0.959	2.455	0.000	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.803	1.128	0.000
y	1.128	-39.200	0.000
z	0.000	0.000	-34.607

Traceless
	x	y	z
x	0.100	1.128	0.000
y	1.128	-3.495	0.000
z	0.000	0.000	3.395

Polar
3z²-r²	6.789
x²-y²	2.397
xy	1.128
xz	0.000
yz	0.000

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

	x	y	z
x	7.612	-2.482	0.000
y	-2.482	8.065	0.000
z	0.000	0.000	4.855

<r²> (average value of r²) Å²

<r²>	253.725
(<r²>)^1/2	15.929

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-321.846418
Energy at 298.15K	-321.855396
HF Energy	-321.846418
Nuclear repulsion energy	236.732262

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3031	23.26
2	A	3122	3013	38.15
3	A	3109	3000	21.65
4	A	3094	2985	7.88
5	A	3060	2952	24.70
6	A	3056	2948	15.70
7	A	3052	2945	16.12
8	A	1579	1523	9.96
9	A	1566	1511	9.62
10	A	1543	1488	5.76
11	A	1541	1487	1.02
12	A	1476	1424	112.73
13	A	1456	1405	14.81
14	A	1410	1361	17.40
15	A	1395	1346	31.50
16	A	1331	1285	0.59
17	A	1294	1249	4.33
18	A	1191	1150	4.50
19	A	1124	1084	6.17
20	A	1052	1015	8.18
21	A	960	926	15.91
22	A	958	924	55.05
23	A	866	836	3.45
24	A	830	801	276.80
25	A	797	769	32.13
26	A	571	551	6.61
27	A	447	431	4.82
28	A	356	343	2.79
29	A	274	264	1.56
30	A	261	252	2.50
31	A	179	173	0.48
32	A	113	109	1.58
33	A	65	63	0.15

Unscaled Zero Point Vibrational Energy (zpe) 23134.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22322.4 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 B3LYP/3-21G

A	B	C
0.24427	0.06628	0.05700

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.175	-0.956	0.189
C2	-1.809	0.451	-0.314
C3	-0.457	0.919	0.222
O4	0.545	-0.025	-0.302
N5	1.831	0.222	0.319
O6	2.657	-0.549	-0.142
H7	-3.145	-1.274	-0.207
H8	-2.231	-0.975	1.284
H9	-1.414	-1.674	-0.128
H10	-1.770	0.460	-1.409
H11	-2.569	1.181	-0.007
H12	-0.223	1.934	-0.114
H13	-0.441	0.897	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5380	2.5425	2.9169	4.1778	4.8604	1.0952	1.0967	1.0938	2.1733	2.1814	3.5007	2.7772
C2	1.5380		1.5271	2.4018	3.7016	4.5795	2.1844	2.1831	2.1695	1.0960	1.0979	2.1808	2.1752
C3	2.5425	1.5271		1.4736	2.3943	3.4622	3.4950	2.8037	2.7864	2.1434	2.1400	1.0952	1.0956
O4	2.9169	2.4018	1.4736		1.4491	2.1816	3.8971	3.3360	2.5674	2.6119	3.3528	2.1129	2.1084
N5	4.1778	3.7016	2.3943	1.4491		1.2201	5.2228	4.3439	3.7857	4.0014	4.5152	2.7088	2.5719
O6	4.8604	4.5795	3.4622	2.1816	1.2201		5.8474	5.1098	4.2241	4.7141	5.5065	3.8027	3.7170
H7	1.0952	2.1844	3.4950	3.8971	5.2228	5.8474		1.7747	1.7781	2.5182	2.5295	4.3405	3.7883
H8	1.0967	2.1831	2.8037	3.3360	4.3439	5.1098	1.7747		1.7756	3.0866	2.5356	3.8019	2.5907
H9	1.0938	2.1695	2.7864	2.5674	3.7857	4.2241	1.7781	1.7756		2.5145	3.0825	3.8005	3.1068
H10	2.1733	1.0960	2.1434	2.6119	4.0014	4.7141	2.5182	3.0866	2.5145		1.7678	2.4988	3.0646
H11	2.1814	1.0979	2.1400	3.3528	4.5152	5.5065	2.5295	2.5356	3.0825	1.7678		2.4666	2.5225
H12	3.5007	2.1808	1.0952	2.1129	2.7088	3.8027	4.3405	3.8019	3.8005	2.4988	2.4666		1.7812
H13	2.7772	2.1752	1.0956	2.1084	2.5719	3.7170	3.7883	2.5907	3.1068	3.0646	2.5225	1.7812

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	112.093	C1	C2	H10	110.064
C1	C2	H11	110.590	C2	C1	H7	110.989
C2	C1	H8	110.795	C2	C1	H9	109.900
C2	C3	O4	106.323	C2	C3	H12	111.466
C2	C3	H13	111.001	C3	C2	H10	108.474
C3	C2	H11	108.102	C3	O4	N5	110.011
O4	C3	H12	109.799	O4	C3	H13	109.426
O4	N5	O6	109.331	H7	C1	H8	108.127
H7	C1	H9	108.642	H8	C1	H9	108.309
H10	C2	H11	107.368	H12	C3	H13	108.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	-0.408
3	C	-0.141
4	O	-0.346
5	N	0.302
6	O	-0.249
7	H	0.193
8	H	0.187
9	H	0.201
10	H	0.209
11	H	0.194
12	H	0.210
13	H	0.203

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

	x	y	z	Total
	1.998	-0.721	1.005	2.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.903	0.197	-0.889
y	0.197	-34.528	-0.807
z	-0.889	-0.807	-36.838

Traceless
	x	y	z
x	-2.220	0.197	-0.889
y	0.197	2.843	-0.807
z	-0.889	-0.807	-0.622

Polar
3z²-r²	-1.245
x²-y²	-3.375
xy	0.197
xz	-0.889
yz	-0.807

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

	x	y	z
x	8.859	-1.320	-0.025
y	-1.320	5.993	-0.008
z	-0.025	-0.008	5.191

<r²> (average value of r²) Å²

<r²>	198.299
(<r²>)^1/2	14.082

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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