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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-323.290354
Energy at 298.15K
HF Energy	-323.290354
Nuclear repulsion energy	231.263792

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3044	22.23
2	A'	2977	2960	30.41
3	A'	2970	2953	21.75
4	A'	2941	2924	28.64
5	A'	1729	1719	267.35
6	A'	1439	1430	9.56
7	A'	1427	1419	1.12
8	A'	1416	1408	2.26
9	A'	1350	1342	0.51
10	A'	1344	1336	17.52
11	A'	1264	1257	17.53
12	A'	1122	1116	2.97
13	A'	1050	1044	9.68
14	A'	1023	1017	17.83
15	A'	902	897	50.80
16	A'	780	775	304.55
17	A'	587	584	101.29
18	A'	355	353	1.30
19	A'	333	331	7.39
20	A'	146	145	0.26
21	A"	3048	3030	45.85
22	A"	3020	3002	12.24
23	A"	2987	2970	16.10
24	A"	1424	1415	7.11
25	A"	1261	1254	0.01
26	A"	1204	1197	0.26
27	A"	1124	1117	0.38
28	A"	857	852	1.25
29	A"	740	736	3.33
30	A"	239	237	0.00
31	A"	211	210	0.77
32	A"	96	95	0.97
33	A"	85i	85i	0.11

Unscaled Zero Point Vibrational Energy (zpe) 22171.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 22042.6 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 PBEPBE/cc-pVDZ

A	B	C
0.70245	0.04417	0.04258

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.882	2.272	0.000
C2	-1.508	0.787	0.000
C3	0.000	0.575	0.000
O4	0.245	-0.848	0.000
N5	1.698	-1.091	0.000
O6	1.922	-2.251	0.000
H7	-2.981	2.406	0.000
H8	-1.482	2.792	0.895
H9	-1.482	2.792	-0.895
H10	-1.939	0.279	-0.889
H11	-1.939	0.279	0.889
H12	0.467	1.036	0.900
H13	0.467	1.036	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5307	2.5335	3.7757	4.9115	5.9100	1.1076	1.1101	1.1101	2.1827	2.1827	2.8023	2.8023
C2	1.5307		1.5229	2.3975	3.7159	4.5826	2.1886	2.1960	2.1960	1.1109	1.1109	2.1842	2.1842
C3	2.5335	1.5229		1.4443	2.3792	3.4184	3.4984	2.8128	2.8128	2.1532	2.1532	1.1130	1.1130
O4	3.7757	2.3975	1.4443		1.4733	2.1867	4.5823	4.1275	4.1275	2.6133	2.6133	2.0990	2.0990
N5	4.9115	3.7159	2.3792	1.4733		1.1820	5.8417	5.0984	5.0984	3.9867	3.9867	2.6166	2.6166
O6	5.9100	4.5826	3.4184	2.1867	1.1820		6.7626	6.1504	6.1504	4.7009	4.7009	3.7055	3.7055
H7	1.1076	2.1886	3.4984	4.5823	5.8417	6.7626		1.7886	1.7886	2.5300	2.5300	3.8178	3.8178
H8	1.1101	2.1960	2.8128	4.1275	5.0984	6.1504	1.7886		1.7901	3.1159	2.5545	2.6237	3.1787
H9	1.1101	2.1960	2.8128	4.1275	5.0984	6.1504	1.7886	1.7901		2.5545	3.1159	3.1787	2.6237
H10	2.1827	1.1109	2.1532	2.6133	3.9867	4.7009	2.5300	3.1159	2.5545		1.7782	3.0914	2.5215
H11	2.1827	1.1109	2.1532	2.6133	3.9867	4.7009	2.5300	2.5545	3.1159	1.7782		2.5215	3.0914
H12	2.8023	2.1842	1.1130	2.0990	2.6166	3.7055	3.8178	2.6237	3.1787	3.0914	2.5215		1.7991
H13	2.8023	2.1842	1.1130	2.0990	2.6166	3.7055	3.8178	3.1787	2.6237	2.5215	3.0914	1.7991

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	112.126	C1	C2	H10	110.428
C1	C2	H11	110.428	C2	C1	H7	111.091
C2	C1	H8	111.530	C2	C1	H9	111.530
C2	C3	O4	107.769	C2	C3	H12	110.965
C2	C3	H13	110.965	C3	C2	H10	108.668
C3	C2	H11	108.668	C3	O4	N5	109.258
O4	C3	H12	109.645	O4	C3	H13	109.645
O4	N5	O6	110.399	H7	C1	H8	107.508
H7	C1	H9	107.508	H8	C1	H9	107.463
H10	C2	H11	106.330	H12	C3	H13	107.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.085
3	C	0.126
4	O	-0.236
5	N	0.122
6	O	-0.106
7	H	0.038
8	H	0.037
9	H	0.037
10	H	0.037
11	H	0.037
12	H	0.032
13	H	0.032

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

	x	y	z	Total
	-1.024	2.013	0.000	2.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.022	0.891	0.000
y	0.891	-38.694	0.000
z	0.000	0.000	-34.793

Traceless
	x	y	z
x	-0.279	0.891	0.000
y	0.891	-2.786	0.000
z	0.000	0.000	3.065

Polar
3z²-r²	6.130
x²-y²	1.671
xy	0.891
xz	0.000
yz	0.000

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

	x	y	z
x	8.709	-2.530	0.000
y	-2.530	9.047	0.000
z	0.000	0.000	5.729

<r²> (average value of r²) Å²

<r²>	249.143
(<r²>)^1/2	15.784

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-323.293715
Energy at 298.15K	-323.302521
HF Energy	-323.293715
Nuclear repulsion energy	238.320630

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3046	19.98
2	A	3053	3035	29.79
3	A	3014	2996	24.43
4	A	3005	2988	20.07
5	A	2973	2956	19.82
6	A	2967	2950	24.12
7	A	2946	2929	27.94
8	A	1743	1732	289.15
9	A	1429	1421	5.93
10	A	1420	1412	8.12
11	A	1401	1393	0.13
12	A	1397	1389	4.13
13	A	1349	1342	6.95
14	A	1332	1324	9.37
15	A	1313	1305	6.95
16	A	1250	1243	1.25
17	A	1229	1222	6.96
18	A	1131	1125	3.85
19	A	1078	1072	2.49
20	A	1058	1051	19.44
21	A	969	964	10.29
22	A	895	890	37.00
23	A	862	857	1.79
24	A	785	780	165.80
25	A	736	731	95.66
26	A	539	535	63.59
27	A	420	417	30.11
28	A	361	359	1.27
29	A	278	276	1.67
30	A	237	235	1.15
31	A	185	184	0.45
32	A	102	102	0.81
33	A	62	62	0.09

Unscaled Zero Point Vibrational Energy (zpe) 22290.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 22161.2 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 PBEPBE/cc-pVDZ

A	B	C
0.24890	0.06622	0.05698

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.212	-0.926	0.182
C2	-1.778	0.461	-0.310
C3	-0.417	0.896	0.222
O4	0.574	-0.028	-0.299
N5	1.816	0.206	0.319
O6	2.613	-0.555	-0.142
H7	-3.207	-1.199	-0.221
H8	-2.275	-0.955	1.289
H9	-1.487	-1.700	-0.137
H10	-1.748	0.483	-1.420
H11	-2.516	1.229	0.004
H12	-0.156	1.921	-0.113
H13	-0.384	0.865	1.332

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5341	2.5576	2.9661	4.1863	4.8500	1.1077	1.1096	1.1073	2.1834	2.1840	3.5242	2.8052
C2	1.5341		1.5246	2.4023	3.6578	4.5103	2.1916	2.1929	2.1873	1.1103	1.1109	2.1916	2.1912
C3	2.5576	1.5246		1.4514	2.3396	3.3792	3.5165	2.8314	2.8307	2.1530	2.1368	1.1099	1.1108
O4	2.9661	2.4023	1.4514		1.4070	2.1120	3.9586	3.3909	2.6591	2.6285	3.3499	2.0900	2.0911
N5	4.1863	3.6578	2.3396	1.4070		1.1941	5.2436	4.3622	3.8411	3.9753	4.4631	2.6495	2.5103
O6	4.8500	4.5103	3.3792	2.1120	1.1941		5.8560	5.1092	4.2573	4.6615	5.4329	3.7151	3.6290
H7	1.1077	2.1916	3.5165	3.9586	5.2436	5.8560		1.7914	1.7932	2.5288	2.5342	4.3650	3.8258
H8	1.1096	2.1929	2.8314	3.3909	4.3622	5.1092	1.7914		1.7920	3.1122	2.5459	3.8377	2.6246
H9	1.1073	2.1873	2.8307	2.6591	3.8411	4.2573	1.7932	1.7920		2.5459	3.1082	3.8586	3.1548
H10	2.1834	1.1103	2.1530	2.6285	3.9753	4.6615	2.5288	3.1122	2.5459		1.7811	2.5120	3.0944
H11	2.1840	1.1109	2.1368	3.3499	4.4631	5.4329	2.5342	2.5459	3.1082	1.7811		2.4623	2.5384
H12	3.5242	2.1916	1.1099	2.0900	2.6495	3.7151	4.3650	3.8377	3.8586	2.5120	2.4623		1.8039
H13	2.8052	2.1912	1.1108	2.0911	2.5103	3.6290	3.8258	2.6246	3.1548	3.0944	2.5384	1.8039

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	113.480	C1	C2	H10	110.288
C1	C2	H11	110.303	C2	C1	H7	111.086
C2	C1	H8	111.079	C2	C1	H9	110.771
C2	C3	O4	107.627	C2	C3	H12	111.622
C2	C3	H13	111.537	C3	C2	H10	108.574
C3	C2	H11	107.304	C3	O4	N5	109.862
O4	C3	H12	108.642	O4	C3	H13	108.678
O4	N5	O6	108.306	H7	C1	H8	107.786
H7	C1	H9	108.111	H8	C1	H9	107.872
H10	C2	H11	106.617	H12	C3	H13	108.651

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.080
3	C	0.114
4	O	-0.220
5	N	0.120
6	O	-0.098
7	H	0.034
8	H	0.035
9	H	0.038
10	H	0.037
11	H	0.027
12	H	0.035
13	H	0.022

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

	x	y	z	Total
	1.801	-0.590	0.657	2.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.428	0.158	-0.612
y	0.158	-34.956	-0.746
z	-0.612	-0.746	-36.842

Traceless
	x	y	z
x	-1.529	0.158	-0.612
y	0.158	2.179	-0.746
z	-0.612	-0.746	-0.650

Polar
3z²-r²	-1.301
x²-y²	-2.472
xy	0.158
xz	-0.612
yz	-0.746

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

	x	y	z
x	9.946	-1.266	-0.041
y	-1.266	7.163	-0.021
z	-0.041	-0.021	6.138

<r²> (average value of r²) Å²

<r²>	198.505
(<r²>)^1/2	14.089

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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