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 LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-321.988470
Energy at 298.15K
HF Energy	-321.988470
Nuclear repulsion energy	235.719450

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3031	11.58
2	A'	2987	2939	29.56
3	A'	2980	2932	4.25
4	A'	2950	2903	20.14
5	A'	1751	1723	214.34
6	A'	1444	1421	15.67
7	A'	1429	1406	0.30
8	A'	1416	1393	2.74
9	A'	1349	1327	8.90
10	A'	1344	1323	10.92
11	A'	1262	1242	6.94
12	A'	1146	1128	5.27
13	A'	1094	1076	27.29
14	A'	1063	1046	3.41
15	A'	917	902	155.15
16	A'	861	847	260.92
17	A'	661	651	40.58
18	A'	385	378	0.05
19	A'	345	340	1.71
20	A'	149	147	0.41
21	A"	3061	3012	23.99
22	A"	3031	2983	7.50
23	A"	2996	2948	9.81
24	A"	1426	1404	10.01
25	A"	1255	1235	0.00
26	A"	1206	1187	0.28
27	A"	1136	1118	0.17
28	A"	850	836	1.35
29	A"	732	720	3.99
30	A"	237	233	0.11
31	A"	224	220	0.58
32	A"	99	97	0.97
33	A"	89i	88i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22388.1 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 22029.9 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 LSDA/6-31G(2df,p)

A	B	C
0.72201	0.04614	0.04446

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.849	2.220	0.000
C2	-1.488	0.754	0.000
C3	0.000	0.562	0.000
O4	0.261	-0.832	0.000
N5	1.646	-1.049	0.000
O6	1.892	-2.200	0.000
H7	-2.939	2.368	0.000
H8	-1.443	2.733	0.889
H9	-1.443	2.733	-0.889
H10	-1.912	0.245	-0.884
H11	-1.912	0.245	0.884
H12	0.461	1.028	0.893
H13	0.461	1.028	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5095	2.4832	3.7104	4.7850	5.7905	1.1005	1.1036	1.1036	2.1648	2.1648	2.7485	2.7485
C2	1.5095		1.5002	2.3613	3.6153	4.4890	2.1708	2.1697	2.1697	1.1048	1.1048	2.1610	2.1610
C3	2.4832	1.5002		1.4186	2.3030	3.3481	3.4499	2.7539	2.7539	2.1305	2.1305	1.1074	1.1074
O4	3.7104	2.3613	1.4186		1.4014	2.1286	4.5262	4.0502	4.0502	2.5817	2.5817	2.0725	2.0725
N5	4.7850	3.6153	2.3030	1.4014		1.1773	5.7183	4.9630	4.9630	3.8878	3.8878	2.5519	2.5519
O6	5.7905	4.4890	3.3481	2.1286	1.1773		6.6492	6.0205	6.0205	4.6078	4.6078	3.6417	3.6417
H7	1.1005	2.1708	3.4499	4.5262	5.7183	6.6492		1.7782	1.7782	2.5189	2.5189	3.7625	3.7625
H8	1.1036	2.1697	2.7539	4.0502	4.9630	6.0205	1.7782		1.7774	3.0908	2.5322	2.5560	3.1157
H9	1.1036	2.1697	2.7539	4.0502	4.9630	6.0205	1.7782	1.7774		2.5322	3.0908	3.1157	2.5560
H10	2.1648	1.1048	2.1305	2.5817	3.8878	4.6078	2.5189	3.0908	2.5322		1.7671	3.0662	2.4992
H11	2.1648	1.1048	2.1305	2.5817	3.8878	4.6078	2.5189	2.5322	3.0908	1.7671		2.4992	3.0662
H12	2.7485	2.1610	1.1074	2.0725	2.5519	3.6417	3.7625	2.5560	3.1157	3.0662	2.4992		1.7860
H13	2.7485	2.1610	1.1074	2.0725	2.5519	3.6417	3.7625	3.1157	2.5560	2.4992	3.0662	1.7860

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	111.186	C1	C2	H10	110.848
C1	C2	H11	110.848	C2	C1	H7	111.588
C2	C1	H8	111.315	C2	C1	H9	111.315
C2	C3	O4	107.963	C2	C3	H12	111.040
C2	C3	H13	111.040	C3	C2	H10	108.794
C3	C2	H11	108.794	C3	O4	N5	109.504
O4	C3	H12	109.651	O4	C3	H13	109.651
O4	N5	O6	110.969	H7	C1	H8	107.565
H7	C1	H9	107.565	H8	C1	H9	107.276
H10	C2	H11	106.214	H12	C3	H13	107.490

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.266
3	C	-0.128
4	O	-0.160
5	N	0.148
6	O	-0.170
7	H	0.160
8	H	0.155
9	H	0.155
10	H	0.151
11	H	0.151
12	H	0.146
13	H	0.146

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

	x	y	z	Total
	-1.538	2.269	0.000	2.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.521	1.447	0.000
y	1.447	-38.606	0.000
z	0.000	0.000	-34.400

Traceless
	x	y	z
x	-1.018	1.447	0.000
y	1.447	-2.645	0.000
z	0.000	0.000	3.663

Polar
3z²-r²	7.326
x²-y²	1.085
xy	1.447
xz	0.000
yz	0.000

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

	x	y	z
x	8.489	-2.261	0.000
y	-2.261	8.755	0.000
z	0.000	0.000	5.912

<r²> (average value of r²) Å²

<r²>	239.842
(<r²>)^1/2	15.487

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-321.992512
Energy at 298.15K	-322.001433
HF Energy	-321.992512
Nuclear repulsion energy	244.585020

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 LSDA/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3029	11.47
2	A	3064	3015	16.10
3	A	3030	2981	11.25
4	A	3023	2975	9.90
5	A	2984	2936	18.96
6	A	2978	2931	5.47
7	A	2955	2908	21.14
8	A	1760	1732	237.08
9	A	1428	1406	11.60
10	A	1420	1397	10.21
11	A	1397	1375	1.20
12	A	1395	1372	6.56
13	A	1345	1324	8.87
14	A	1333	1312	4.62
15	A	1309	1288	1.52
16	A	1247	1227	6.70
17	A	1237	1217	5.99
18	A	1143	1125	4.31
19	A	1094	1077	14.60
20	A	1093	1075	16.26
21	A	988	973	4.64
22	A	901	887	84.44
23	A	885	870	29.71
24	A	833	820	194.34
25	A	751	739	13.36
26	A	605	595	36.31
27	A	446	439	7.85
28	A	385	378	5.21
29	A	289	284	0.70
30	A	239	235	0.74
31	A	191	188	0.35
32	A	85	83	0.35
33	A	63	62	0.11

Unscaled Zero Point Vibrational Energy (zpe) 22486.9 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 22127.1 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 LSDA/6-31G(2df,p)

A	B	C
0.24399	0.07401	0.06194

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.929	0.182
C2	-1.748	0.452	-0.306
C3	-0.414	0.894	0.220
O4	0.548	-0.022	-0.299
N5	1.763	0.209	0.315
O6	2.549	-0.547	-0.142
H7	-3.105	-1.235	-0.212
H8	-2.174	-0.957	1.283
H9	-1.375	-1.668	-0.142
H10	-1.719	0.478	-1.409
H11	-2.497	1.198	0.013
H12	-0.154	1.914	-0.113
H13	-0.378	0.854	1.323

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5125	2.5001	2.8625	4.0519	4.6993	1.1005	1.1026	1.1009	2.1617	2.1668	3.4717	2.7446
C2	1.5125		1.5004	2.3451	3.5734	4.4144	2.1675	2.1660	2.1595	1.1037	1.1040	2.1716	2.1662
C3	2.5001	1.5004		1.4266	2.2838	3.3142	3.4587	2.7672	2.7607	2.1276	2.1150	1.1036	1.1049
O4	2.8625	2.3451	1.4266		1.3802	2.0738	3.8504	3.2845	2.5362	2.5731	3.2956	2.0682	2.0631
N5	4.0519	3.5734	2.2838	1.3802		1.1825	5.1046	4.2184	3.6848	3.8939	4.3832	2.6003	2.4519
O6	4.6993	4.4144	3.3142	2.0738	1.1825		5.6959	4.9501	4.0807	4.5677	5.3410	3.6549	3.5597
H7	1.1005	2.1675	3.4587	3.8504	5.1046	5.6959		1.7824	1.7848	2.5078	2.5187	4.3172	3.7630
H8	1.1026	2.1660	2.7672	3.2845	4.2184	4.9501	1.7824		1.7821	3.0839	2.5225	3.7782	2.5517
H9	1.1009	2.1595	2.7607	2.5362	3.6848	4.0807	1.7848	1.7821		2.5153	3.0824	3.7849	3.0831
H10	2.1617	1.1037	2.1276	2.5731	3.8939	4.5677	2.5078	3.0839	2.5153		1.7739	2.4883	3.0664
H11	2.1668	1.1040	2.1150	3.2956	4.3832	5.3410	2.5187	2.5225	3.0824	1.7739		2.4532	2.5151
H12	3.4717	2.1716	1.1036	2.0682	2.6003	3.6549	4.3172	3.7782	3.7849	2.4883	2.4532		1.7987
H13	2.7446	2.1662	1.1049	2.0631	2.4519	3.5597	3.7630	2.5517	3.0831	3.0664	2.5151	1.7987

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	112.157	C1	C2	H10	110.459
C1	C2	H11	110.845	C2	C1	H7	111.117
C2	C1	H8	110.871	C2	C1	H9	110.449
C2	C3	O4	106.459	C2	C3	H12	112.115
C2	C3	H13	111.605	C3	C2	H10	108.623
C3	C2	H11	107.632	C3	O4	N5	108.895
O4	C3	H12	108.978	O4	C3	H13	108.504
O4	N5	O6	107.789	H7	C1	H8	108.006
H7	C1	H9	108.338	H8	C1	H9	107.947
H10	C2	H11	106.934	H12	C3	H13	109.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.474
2	C	-0.248
3	C	-0.165
4	O	-0.142
5	N	0.145
6	O	-0.165
7	H	0.154
8	H	0.154
9	H	0.160
10	H	0.149
11	H	0.141
12	H	0.149
13	H	0.142

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

	x	y	z	Total
	2.290	-0.771	0.480	2.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.693	0.346	-0.473
y	0.346	-34.576	-0.881
z	-0.473	-0.881	-36.306

Traceless
	x	y	z
x	-2.251	0.346	-0.473
y	0.346	2.423	-0.881
z	-0.473	-0.881	-0.172

Polar
3z²-r²	-0.344
x²-y²	-3.117
xy	0.346
xz	-0.473
yz	-0.881

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

	x	y	z
x	9.552	-1.060	-0.032
y	-1.060	7.238	-0.008
z	-0.032	-0.008	6.127

<r²> (average value of r²) Å²

<r²>	184.819
(<r²>)^1/2	13.595

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

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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