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 CCD/6-31G**

	hartrees
Energy at 0K	-322.744997
Energy at 298.15K
HF Energy	-321.746985
Nuclear repulsion energy	234.634549

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3010	27.86
2	A'	3135	2939	25.61
3	A'	3118	2924	36.92
4	A'	3114	2920	7.76
5	A'	1783	1671	138.83
6	A'	1587	1488	10.27
7	A'	1570	1472	2.28
8	A'	1556	1459	1.15
9	A'	1482	1390	8.41
10	A'	1476	1384	17.51
11	A'	1378	1292	14.73
12	A'	1202	1127	6.55
13	A'	1128	1058	50.90
14	A'	1088	1020	6.86
15	A'	973	912	292.74
16	A'	923	866	216.02
17	A'	700	657	7.85
18	A'	411	385	0.29
19	A'	363	340	0.47
20	A'	161	151	0.39
21	A"	3203	3003	65.18
22	A"	3183	2985	6.47
23	A"	3165	2967	9.42
24	A"	1563	1466	5.82
25	A"	1361	1276	0.00
26	A"	1310	1229	0.17
27	A"	1230	1153	1.47
28	A"	926	869	1.24
29	A"	781	732	0.85
30	A"	244	229	0.02
31	A"	204	192	0.96
32	A"	102	95	1.68
33	A"	20i	19i	0.17

Unscaled Zero Point Vibrational Energy (zpe) 23804.9 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 22319.5 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 CCD/6-31G**

A	B	C
0.72208	0.04550	0.04385

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.958	2.168	0.000
C2	-1.512	0.707	0.000
C3	0.000	0.582	0.000
O4	0.307	-0.825	0.000
N5	1.692	-1.000	0.000
O6	1.961	-2.157	0.000
H7	-3.045	2.240	0.000
H8	-1.588	2.693	0.882
H9	-1.588	2.693	-0.882
H10	-1.905	0.190	-0.877
H11	-1.905	0.190	0.877
H12	0.433	1.051	0.886
H13	0.433	1.051	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5278	2.5203	3.7542	4.8340	5.8366	1.0890	1.0908	1.0908	2.1645	2.1645	2.7846	2.7846
C2	1.5278		1.5173	2.3786	3.6310	4.5015	2.1680	2.1738	2.1738	1.0912	1.0912	2.1653	2.1653
C3	2.5203	1.5173		1.4405	2.3167	3.3682	3.4673	2.7848	2.7848	2.1336	2.1336	1.0922	1.0922
O4	3.7542	2.3786	1.4405		1.3966	2.1232	4.5425	4.0921	4.0921	2.5872	2.5872	2.0790	2.0790
N5	4.8340	3.6310	2.3167	1.3966		1.1873	5.7397	5.0175	5.0175	3.8896	3.8896	2.5646	2.5646
O6	5.8366	4.5015	3.3682	2.1232	1.1873		6.6628	6.0736	6.0736	4.6069	4.6069	3.6616	3.6616
H7	1.0890	2.1680	3.4673	4.5425	5.7397	6.6628		1.7620	1.7620	2.5043	2.5043	3.7814	3.7814
H8	1.0908	2.1738	2.7848	4.0921	5.0175	6.0736	1.7620		1.7644	3.0751	2.5223	2.6041	3.1478
H9	1.0908	2.1738	2.7848	4.0921	5.0175	6.0736	1.7620	1.7644		2.5223	3.0751	3.1478	2.6041
H10	2.1645	1.0912	2.1336	2.5872	3.8896	4.6069	2.5043	3.0751	2.5223		1.7540	3.0526	2.4920
H11	2.1645	1.0912	2.1336	2.5872	3.8896	4.6069	2.5043	2.5223	3.0751	1.7540		2.4920	3.0526
H12	2.7846	2.1653	1.0922	2.0790	2.5646	3.6616	3.7814	2.6041	3.1478	3.0526	2.4920		1.7722
H13	2.7846	2.1653	1.0922	2.0790	2.5646	3.6616	3.7814	3.1478	2.6041	2.4920	3.0526	1.7722

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	111.713	C1	C2	H10	110.357
C1	C2	H11	110.357	C2	C1	H7	110.772
C2	C1	H8	111.126	C2	C1	H9	111.126
C2	C3	O4	107.028	C2	C3	H12	111.099
C2	C3	H13	111.099	C3	C2	H10	108.655
C3	C2	H11	108.655	C3	O4	N5	109.476
O4	C3	H12	109.574	O4	C3	H13	109.574
O4	N5	O6	110.252	H7	C1	H8	107.865
H7	C1	H9	107.865	H8	C1	H9	107.944
H10	C2	H11	106.961	H12	C3	H13	108.448

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-322.746343
Energy at 298.15K	-322.755489
HF Energy	-321.746776
Nuclear repulsion energy	242.263059

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3015	28.72
2	A	3204	3004	39.59
3	A	3193	2994	20.74
4	A	3168	2970	14.40
5	A	3132	2937	30.22
6	A	3121	2926	16.81
7	A	3119	2924	19.82
8	A	1787	1676	149.21
9	A	1571	1473	6.27
10	A	1565	1467	5.19
11	A	1553	1457	1.63
12	A	1544	1448	1.03
13	A	1481	1389	4.87
14	A	1461	1370	17.08
15	A	1433	1343	3.48
16	A	1347	1263	3.31
17	A	1333	1250	11.92
18	A	1233	1156	14.79
19	A	1159	1086	21.52
20	A	1136	1065	36.55
21	A	1042	977	14.42
22	A	972	911	176.24
23	A	909	852	101.33
24	A	903	846	169.22
25	A	811	761	4.64
26	A	651	611	8.85
27	A	471	442	3.79
28	A	399	374	2.44
29	A	291	273	0.61
30	A	254	238	1.06
31	A	177	166	0.33
32	A	113	106	1.09
33	A	53	50	0.09

Unscaled Zero Point Vibrational Energy (zpe) 23900.0 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 22408.7 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 CCD/6-31G**

A	B	C
0.25098	0.06966	0.05937

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.176	-0.922	0.186
C2	-1.752	0.457	-0.315
C3	-0.402	0.899	0.219
O4	0.572	-0.035	-0.289
N5	1.787	0.215	0.317
O6	2.560	-0.561	-0.144
H7	-3.156	-1.192	-0.207
H8	-2.236	-0.936	1.275
H9	-1.462	-1.682	-0.125
H10	-1.716	0.468	-1.406
H11	-2.485	1.211	-0.015
H12	-0.145	1.904	-0.120
H13	-0.381	0.879	1.310

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5273	2.5421	2.9263	4.1256	4.7617	1.0896	1.0911	1.0883	2.1629	2.1636	3.4928	2.7801
C2	1.5273		1.5177	2.3755	3.6040	4.4344	2.1684	2.1694	2.1671	1.0915	1.0927	2.1707	2.1683
C3	2.5421	1.5177		1.4411	2.2958	3.3221	3.4836	2.8009	2.8107	2.1337	2.1186	1.0912	1.0917
O4	2.9263	2.3755	1.4411		1.3815	2.0622	3.9039	3.3380	2.6223	2.5948	3.3114	2.0734	2.0735
N5	4.1256	3.6040	2.2958	1.3815		1.1885	5.1663	4.2930	3.7886	3.9126	4.3989	2.6035	2.4753
O6	4.7617	4.4344	3.3221	2.0622	1.1885		5.7512	5.0159	4.1757	4.5756	5.3482	3.6598	3.5830
H7	1.0896	2.1684	3.4836	3.9039	5.1663	5.7512		1.7635	1.7651	2.5033	2.5020	4.3189	3.7804
H8	1.0911	2.1694	2.8009	3.3380	4.2930	5.0159	1.7635		1.7649	3.0714	2.5167	3.7922	2.5955
H9	1.0883	2.1671	2.8107	2.6223	3.7886	4.1757	1.7651	1.7649		2.5157	3.0697	3.8196	3.1281
H10	2.1629	1.0915	2.1337	2.5948	3.9126	4.5756	2.5033	3.0714	2.5157		1.7547	2.4864	3.0546
H11	2.1636	1.0927	2.1186	3.3114	4.3989	5.3482	2.5020	2.5167	3.0697	1.7547		2.4419	2.5081
H12	3.4928	2.1707	1.0912	2.0734	2.6035	3.6598	4.3189	3.7922	3.8196	2.4864	2.4419		1.7751
H13	2.7801	2.1683	1.0917	2.0735	2.4753	3.5830	3.7804	2.5955	3.1281	3.0546	2.5081	1.7751

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	113.199	C1	C2	H10	110.255
C1	C2	H11	110.237	C2	C1	H7	110.802
C2	C1	H8	110.791	C2	C1	H9	110.780
C2	C3	O4	106.780	C2	C3	H12	111.573
C2	C3	H13	111.346	C3	C2	H10	108.624
C3	C2	H11	107.385	C3	O4	N5	108.831
O4	C3	H12	109.148	O4	C3	H13	109.119
O4	N5	O6	106.480	H7	C1	H8	107.933
H7	C1	H9	108.277	H8	C1	H9	108.149
H10	C2	H11	106.905	H12	C3	H13	108.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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