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 B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-323.537491
Energy at 298.15K
HF Energy	-323.537491
Nuclear repulsion energy	234.234424

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3026	22.51
2	A'	3054	2947	27.99
3	A'	3043	2936	30.36
4	A'	3032	2926	17.97
5	A'	1794	1732	237.25
6	A'	1490	1438	11.99
7	A'	1479	1427	1.23
8	A'	1466	1415	1.77
9	A'	1403	1354	8.51
10	A'	1397	1348	10.99
11	A'	1311	1266	13.90
12	A'	1163	1123	6.24
13	A'	1092	1053	30.00
14	A'	1061	1024	6.45
15	A'	934	902	122.15
16	A'	858	828	385.88
17	A'	667	644	47.02
18	A'	388	374	0.13
19	A'	351	339	1.45
20	A'	153	148	0.38
21	A"	3125	3016	52.24
22	A"	3102	2993	11.40
23	A"	3080	2972	7.11
24	A"	1471	1420	7.66
25	A"	1304	1258	0.04
26	A"	1250	1206	0.55
27	A"	1167	1126	0.58
28	A"	886	855	1.28
29	A"	762	736	3.22
30	A"	243	235	0.00
31	A"	215	208	0.64
32	A"	99	95	1.39
33	A"	68i	66i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 22954.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22151.3 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 B3PW91/cc-pVDZ

A	B	C
0.72144	0.04528	0.04366

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.929	2.199	0.000
C2	-1.507	0.733	0.000
C3	0.000	0.574	0.000
O4	0.292	-0.831	0.000
N5	1.687	-1.032	0.000
O6	1.942	-2.178	0.000
H7	-3.025	2.293	0.000
H8	-1.551	2.729	0.889
H9	-1.551	2.729	-0.889
H10	-1.918	0.216	-0.883
H11	-1.918	0.216	0.883
H12	0.449	1.042	0.893
H13	0.449	1.042	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	2.5217	3.7568	4.8488	5.8433	1.1001	1.1024	1.1024	2.1708	2.1708	2.7916	2.7916
C2	1.5247		1.5156	2.3845	3.6494	4.5141	2.1761	2.1853	2.1853	1.1029	1.1029	2.1729	2.1729
C3	2.5217	1.5156		1.4357	2.3294	3.3689	3.4790	2.7997	2.7997	2.1415	2.1415	1.1037	1.1037
O4	3.7568	2.3845	1.4357		1.4089	2.1302	4.5566	4.1064	4.1064	2.5997	2.5997	2.0810	2.0810
N5	4.8488	3.6494	2.3294	1.4089		1.1740	5.7667	5.0417	5.0417	3.9150	3.9150	2.5749	2.5749
O6	5.8433	4.5141	3.3689	2.1302	1.1740		6.6831	6.0888	6.0888	4.6270	4.6270	3.6599	3.6599
H7	1.1001	2.1761	3.4790	4.5566	5.7667	6.6831		1.7762	1.7762	2.5141	2.5141	3.7993	3.7993
H8	1.1024	2.1853	2.7997	4.1064	5.0417	6.0888	1.7762		1.7787	3.0973	2.5401	2.6168	3.1663
H9	1.1024	2.1853	2.7997	4.1064	5.0417	6.0888	1.7762	1.7787		2.5401	3.0973	3.1663	2.6168
H10	2.1708	1.1029	2.1415	2.5997	3.9150	4.6270	2.5141	3.0973	2.5401		1.7662	3.0726	2.5070
H11	2.1708	1.1029	2.1415	2.5997	3.9150	4.6270	2.5141	2.5401	3.0973	1.7662		2.5070	3.0726
H12	2.7916	2.1729	1.1037	2.0810	2.5749	3.6599	3.7993	2.6168	3.1663	3.0726	2.5070		1.7866
H13	2.7916	2.1729	1.1037	2.0810	2.5749	3.6599	3.7993	3.1663	2.6168	2.5070	3.0726	1.7866

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	112.077	C1	C2	H10	110.382
C1	C2	H11	110.382	C2	C1	H7	110.961
C2	C1	H8	111.560	C2	C1	H9	111.560
C2	C3	O4	107.759	C2	C3	H12	111.129
C2	C3	H13	111.129	C3	C2	H10	108.710
C3	C2	H11	108.710	C3	O4	N5	109.944
O4	C3	H12	109.372	O4	C3	H13	109.372
O4	N5	O6	110.792	H7	C1	H8	107.497
H7	C1	H9	107.497	H8	C1	H9	107.557
H10	C2	H11	106.395	H12	C3	H13	108.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.098
2	C	-0.117
3	C	0.125
4	O	-0.259
5	N	0.157
6	O	-0.147
7	H	0.050
8	H	0.048
9	H	0.048
10	H	0.051
11	H	0.051
12	H	0.046
13	H	0.046

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

	x	y	z	Total
	-1.312	2.324	0.000	2.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.342	1.492	0.000
y	1.492	-39.032	0.000
z	0.000	0.000	-34.416

Traceless
	x	y	z
x	-0.618	1.492	0.000
y	1.492	-3.152	0.000
z	0.000	0.000	3.771

Polar
3z²-r²	7.541
x²-y²	1.690
xy	1.492
xz	0.000
yz	0.000

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

	x	y	z
x	8.170	-2.204	0.000
y	-2.204	8.420	0.000
z	0.000	0.000	5.547

<r²> (average value of r²) Å²

<r²>	243.824
(<r²>)^1/2	15.615

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-323.539622
Energy at 298.15K	-323.548641
HF Energy	-323.539622
Nuclear repulsion energy	240.981130

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3029	21.35
2	A	3128	3019	31.07
3	A	3106	2997	23.20
4	A	3087	2979	14.85
5	A	3047	2940	14.93
6	A	3045	2939	42.20
7	A	3041	2934	12.35
8	A	1802	1739	255.55
9	A	1477	1426	6.89
10	A	1470	1418	9.80
11	A	1457	1406	1.14
12	A	1449	1398	2.81
13	A	1400	1351	6.90
14	A	1388	1340	9.88
15	A	1361	1313	3.44
16	A	1295	1249	2.01
17	A	1275	1230	10.80
18	A	1176	1135	8.38
19	A	1114	1075	8.05
20	A	1102	1064	26.36
21	A	1011	976	8.48
22	A	930	897	89.92
23	A	887	856	1.50
24	A	842	813	325.30
25	A	777	750	33.16
26	A	612	591	42.15
27	A	452	436	8.22
28	A	381	368	2.45
29	A	285	275	0.80
30	A	240	232	0.84
31	A	185	178	0.56
32	A	110	106	0.96
33	A	59	57	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23064.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22257.1 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 B3PW91/cc-pVDZ

A	B	C
0.25921	0.06679	0.05775

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.199	-0.917	0.181
C2	-1.758	0.460	-0.311
C3	-0.404	0.891	0.221
O4	0.578	-0.030	-0.292
N5	1.798	0.203	0.315
O6	2.578	-0.555	-0.142
H7	-3.188	-1.181	-0.223
H8	-2.267	-0.943	1.281
H9	-1.484	-1.692	-0.132
H10	-1.725	0.480	-1.413
H11	-2.490	1.227	-0.003
H12	-0.141	1.907	-0.115
H13	-0.373	0.862	1.323

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5275	2.5484	2.9536	4.1538	4.8019	1.1007	1.1024	1.1000	2.1718	2.1718	3.5069	2.7939
C2	1.5275		1.5178	2.3873	3.6205	4.4570	2.1787	2.1819	2.1768	1.1029	1.1035	2.1788	2.1797
C3	2.5484	1.5178		1.4407	2.3086	3.3338	3.4993	2.8208	2.8219	2.1416	2.1247	1.1019	1.1027
O4	2.9536	2.3873	1.4407		1.3833	2.0734	3.9390	3.3768	2.6532	2.6116	3.3278	2.0740	2.0762
N5	4.1538	3.6205	2.3086	1.3833		1.1806	5.2034	4.3327	3.8168	3.9344	4.4198	2.6169	2.4825
O6	4.8019	4.4570	3.3338	2.0734	1.1806		5.8010	5.0647	4.2183	4.6049	5.3738	3.6686	3.5868
H7	1.1007	2.1787	3.4993	3.9390	5.2034	5.8010		1.7798	1.7815	2.5131	2.5174	4.3399	3.8070
H8	1.1024	2.1819	2.8208	3.3768	4.3327	5.0647	1.7798		1.7810	3.0943	2.5313	3.8193	2.6168
H9	1.1000	2.1768	2.8219	2.6532	3.8168	4.2183	1.7815	1.7810		2.5326	3.0902	3.8414	3.1428
H10	2.1718	1.1029	2.1416	2.6116	3.9344	4.6049	2.5131	3.0943	2.5326		1.7693	2.4966	3.0760
H11	2.1718	1.1035	2.1247	3.3278	4.4198	5.3738	2.5174	2.5313	3.0902	1.7693		2.4473	2.5244
H12	3.5069	2.1788	1.1019	2.0740	2.6169	3.6686	4.3399	3.8193	3.8414	2.4966	2.4473		1.7921
H13	2.7939	2.1797	1.1027	2.0762	2.4825	3.5868	3.8070	2.6168	3.1428	3.0760	2.5244	1.7921

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	113.612	C1	C2	H10	110.272
C1	C2	H11	110.231	C2	C1	H7	110.947
C2	C1	H8	111.099	C2	C1	H9	110.839
C2	C3	O4	107.565	C2	C3	H12	111.560
C2	C3	H13	111.586	C3	C2	H10	108.574
C3	C2	H11	107.242	C3	O4	N5	109.656
O4	C3	H12	108.574	O4	C3	H13	108.706
O4	N5	O6	107.677	H7	C1	H8	107.782
H7	C1	H9	108.101	H8	C1	H9	107.938
H10	C2	H11	106.628	H12	C3	H13	108.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.112
3	C	0.112
4	O	-0.244
5	N	0.152
6	O	-0.142
7	H	0.046
8	H	0.045
9	H	0.052
10	H	0.052
11	H	0.041
12	H	0.051
13	H	0.041

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

	x	y	z	Total
	2.212	-0.813	0.718	2.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.093	0.480	-0.643
y	0.480	-34.519	-0.721
z	-0.643	-0.721	-36.609

Traceless
	x	y	z
x	-2.529	0.480	-0.643
y	0.480	2.832	-0.721
z	-0.643	-0.721	-0.303

Polar
3z²-r²	-0.606
x²-y²	-3.574
xy	0.480
xz	-0.643
yz	-0.721

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

	x	y	z
x	9.213	-1.110	-0.008
y	-1.110	6.811	-0.036
z	-0.008	-0.036	5.894

<r²> (average value of r²) Å²

<r²>	196.148
(<r²>)^1/2	14.005

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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