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/6-311G*

	hartrees
Energy at 0K	-323.720260
Energy at 298.15K
HF Energy	-323.720260
Nuclear repulsion energy	233.589594

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2998	38.26
2	A'	3045	2942	54.75
3	A'	3034	2931	29.30
4	A'	3030	2928	5.77
5	A'	1763	1704	249.99
6	A'	1536	1484	14.80
7	A'	1523	1472	1.63
8	A'	1509	1458	2.47
9	A'	1434	1386	13.23
10	A'	1425	1377	12.06
11	A'	1345	1300	8.32
12	A'	1163	1123	4.00
13	A'	1065	1029	26.02
14	A'	1041	1006	5.05
15	A'	929	898	82.37
16	A'	822	794	420.11
17	A'	652	630	76.46
18	A'	384	371	0.30
19	A'	351	339	2.72
20	A'	155	149	0.43
21	A"	3100	2995	98.62
22	A"	3080	2976	0.80
23	A"	3062	2959	2.16
24	A"	1522	1471	9.43
25	A"	1335	1290	0.04
26	A"	1281	1237	0.39
27	A"	1191	1151	0.91
28	A"	903	873	1.31
29	A"	767	741	2.21
30	A"	240	232	0.01
31	A"	211	204	0.85
32	A"	98	95	1.60
33	A"	53i	51i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23021.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22245.4 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/6-311G*

A	B	C
0.72328	0.04484	0.04324

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.938	2.210	0.000
C2	-1.511	0.740	0.000
C3	0.000	0.583	0.000
O4	0.291	-0.831	0.000
N5	1.698	-1.047	0.000
O6	1.947	-2.191	0.000
H7	-3.026	2.300	0.000
H8	-1.565	2.737	0.883
H9	-1.565	2.737	-0.883
H10	-1.918	0.227	-0.877
H11	-1.918	0.227	0.877
H12	0.447	1.040	0.888
H13	0.447	1.040	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5307	2.5301	3.7699	4.8811	5.8697	1.0923	1.0942	1.0942	2.1686	2.1686	2.8008	2.8008
C2	1.5307		1.5194	2.3906	3.6733	4.5326	2.1747	2.1849	2.1849	1.0945	1.0945	2.1715	2.1715
C3	2.5301	1.5194		1.4434	2.3537	3.3887	3.4794	2.8053	2.8053	2.1390	2.1390	1.0945	1.0945
O4	3.7699	2.3906	1.4434		1.4239	2.1425	4.5613	4.1177	4.1177	2.6015	2.6015	2.0770	2.0770
N5	4.8811	3.6733	2.3537	1.4239		1.1710	5.7897	5.0740	5.0740	3.9331	3.9331	2.5900	2.5900
O6	5.8697	4.5326	3.3887	2.1425	1.1710		6.7004	6.1153	6.1153	4.6420	4.6420	3.6710	3.6710
H7	1.0923	2.1747	3.4794	4.5613	5.7897	6.7004		1.7627	1.7627	2.5092	2.5092	3.8001	3.8001
H8	1.0942	2.1849	2.8053	4.1177	5.0740	6.1153	1.7627		1.7659	3.0866	2.5357	2.6322	3.1725
H9	1.0942	2.1849	2.8053	4.1177	5.0740	6.1153	1.7627	1.7659		2.5357	3.0866	3.1725	2.6322
H10	2.1686	1.0945	2.1390	2.6015	3.9331	4.6420	2.5092	3.0866	2.5357		1.7541	3.0615	2.5016
H11	2.1686	1.0945	2.1390	2.6015	3.9331	4.6420	2.5092	2.5357	3.0866	1.7541		2.5016	3.0615
H12	2.8008	2.1715	1.0945	2.0770	2.5900	3.6710	3.8001	2.6322	3.1725	3.0615	2.5016		1.7759
H13	2.8008	2.1715	1.0945	2.0770	2.5900	3.6710	3.8001	3.1725	2.6322	2.5016	3.0615	1.7759

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	112.092	C1	C2	H10	110.286
C1	C2	H11	110.286	C2	C1	H7	110.906
C2	C1	H8	111.605	C2	C1	H9	111.605
C2	C3	O4	107.555	C2	C3	H12	111.317
C2	C3	H13	111.317	C3	C2	H10	108.742
C3	C2	H11	108.742	C3	O4	N5	110.345
O4	C3	H12	109.080	O4	C3	H13	109.080
O4	N5	O6	110.938	H7	C1	H8	107.456
H7	C1	H9	107.456	H8	C1	H9	107.600
H10	C2	H11	106.515	H12	C3	H13	108.447

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.428
3	C	-0.178
4	O	-0.286
5	N	0.202
6	O	-0.166
7	H	0.220
8	H	0.208
9	H	0.208
10	H	0.217
11	H	0.217
12	H	0.205
13	H	0.205

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

	x	y	z	Total
	-1.259	2.364	0.000	2.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.017	1.458	0.000
y	1.458	-39.946	0.000
z	0.000	0.000	-34.960

Traceless
	x	y	z
x	-0.564	1.458	0.000
y	1.458	-3.457	0.000
z	0.000	0.000	4.021

Polar
3z²-r²	8.043
x²-y²	1.928
xy	1.458
xz	0.000
yz	0.000

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

	x	y	z
x	8.363	-2.233	0.000
y	-2.233	8.599	0.000
z	0.000	0.000	5.679

<r²> (average value of r²) Å²

<r²>	246.164
(<r²>)^1/2	15.690

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-323.721953
Energy at 298.15K	-323.730922
HF Energy	-323.721953
Nuclear repulsion energy	240.212738

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3002	39.02
2	A	3097	2992	56.53
3	A	3089	2985	27.82
4	A	3061	2958	20.40
5	A	3039	2937	29.80
6	A	3034	2932	27.82
7	A	3028	2925	19.71
8	A	1772	1713	269.91
9	A	1526	1474	9.12
10	A	1519	1468	10.17
11	A	1505	1454	3.04
12	A	1495	1445	2.90
13	A	1432	1384	8.11
14	A	1408	1361	13.29
15	A	1392	1345	1.65
16	A	1316	1272	2.21
17	A	1301	1257	8.57
18	A	1192	1152	6.89
19	A	1120	1082	6.30
20	A	1077	1041	21.24
21	A	1006	972	10.75
22	A	936	905	50.28
23	A	873	844	8.10
24	A	819	791	257.88
25	A	773	747	135.09
26	A	597	577	60.36
27	A	448	433	14.27
28	A	377	365	1.53
29	A	281	272	1.42
30	A	241	233	0.93
31	A	181	174	0.51
32	A	110	107	1.14
33	A	54	53	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23102.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22324.3 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/6-311G*

A	B	C
0.25962	0.06582	0.05706

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.212	-0.920	0.180
C2	-1.767	0.461	-0.312
C3	-0.411	0.894	0.224
O4	0.581	-0.027	-0.288
N5	1.812	0.203	0.311
O6	2.593	-0.558	-0.142
H7	-3.194	-1.182	-0.221
H8	-2.282	-0.948	1.272
H9	-1.506	-1.693	-0.129
H10	-1.734	0.480	-1.406
H11	-2.496	1.221	-0.010
H12	-0.147	1.902	-0.110
H13	-0.380	0.867	1.317

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5321	2.5573	2.9689	4.1800	4.8297	1.0926	1.0944	1.0912	2.1693	2.1687	3.5085	2.8003
C2	1.5321		1.5217	2.3978	3.6422	4.4810	2.1777	2.1815	2.1772	1.0947	1.0959	2.1774	2.1776
C3	2.5573	1.5217		1.4465	2.3294	3.3566	3.5009	2.8278	2.8321	2.1401	2.1238	1.0931	1.0937
O4	2.9689	2.3978	1.4465		1.3886	2.0868	3.9478	3.3877	2.6752	2.6200	3.3315	2.0688	2.0728
N5	4.1800	3.6422	2.3294	1.3886		1.1810	5.2213	4.3605	3.8473	3.9496	4.4385	2.6271	2.5020
O6	4.8297	4.4810	3.3566	2.0868	1.1810		5.8213	5.0917	4.2539	4.6259	5.3929	3.6826	3.6059
H7	1.0926	2.1777	3.5009	3.9478	5.2213	5.8213		1.7649	1.7657	2.5097	2.5115	4.3362	3.8053
H8	1.0944	2.1815	2.8278	3.3877	4.3605	5.0917	1.7649		1.7664	3.0842	2.5288	3.8193	2.6296
H9	1.0912	2.1772	2.8321	2.6752	3.8473	4.2539	1.7657	1.7664		2.5309	3.0801	3.8431	3.1485
H10	2.1693	1.0947	2.1401	2.6200	3.9496	4.6259	2.5097	3.0842	2.5309		1.7548	2.4938	3.0654
H11	2.1687	1.0959	2.1238	3.3315	4.4385	5.3929	2.5115	2.5288	3.0801	1.7548		2.4472	2.5223
H12	3.5085	2.1774	1.0931	2.0688	2.6271	3.6826	4.3362	3.8193	3.8431	2.4938	2.4472		1.7774
H13	2.8003	2.1776	1.0937	2.0728	2.5020	3.6059	3.8053	2.6296	3.1485	3.0654	2.5223	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	113.739	C1	C2	H10	110.238
C1	C2	H11	110.117	C2	C1	H7	111.030
C2	C1	H8	111.230	C2	C1	H9	111.074
C2	C3	O4	107.738	C2	C3	H12	111.705
C2	C3	H13	111.688	C3	C2	H10	108.660
C3	C2	H11	107.335	C3	O4	N5	110.483
O4	C3	H12	108.296	O4	C3	H13	108.573
O4	N5	O6	108.339	H7	C1	H8	107.605
H7	C1	H9	107.902	H8	C1	H9	107.840
H10	C2	H11	106.457	H12	C3	H13	108.736

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	C	-0.407
3	C	-0.213
4	O	-0.274
5	N	0.197
6	O	-0.162
7	H	0.215
8	H	0.205
9	H	0.217
10	H	0.216
11	H	0.205
12	H	0.220
13	H	0.205

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

	x	y	z	Total
	2.207	-0.843	0.796	2.493
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.724	0.393	-0.674
y	0.393	-35.200	-0.744
z	-0.674	-0.744	-37.367

Traceless
	x	y	z
x	-2.441	0.393	-0.674
y	0.393	2.846	-0.744
z	-0.674	-0.744	-0.405

Polar
3z²-r²	-0.811
x²-y²	-3.524
xy	0.393
xz	-0.674
yz	-0.744

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

	x	y	z
x	9.444	-1.146	-0.029
y	-1.146	6.916	-0.035
z	-0.029	-0.035	6.069

<r²> (average value of r²) Å²

<r²>	198.449
(<r²>)^1/2	14.087

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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