CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at SVWN/aug-cc-pVTZ

	hartrees
Energy at 0K	-399.224662
Energy at 298.15K	-399.237024
HF Energy	-399.224662
Nuclear repulsion energy	401.958582

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 SVWN/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3590	68.86
2	A	3467	3440	11.62
3	A	3064	3040	10.08
4	A	3046	3022	5.58
5	A	3019	2995	22.99
6	A	3011	2987	18.84
7	A	2998	2974	13.29
8	A	2950	2926	14.89
9	A	2839	2816	73.12
10	A	1795	1781	251.28
11	A	1444	1433	1.40
12	A	1429	1418	13.10
13	A	1412	1401	1.65
14	A	1395	1384	28.07
15	A	1329	1319	44.05
16	A	1308	1298	2.93
17	A	1277	1267	8.22
18	A	1264	1254	9.86
19	A	1258	1248	4.16
20	A	1205	1196	0.97
21	A	1196	1186	5.07
22	A	1180	1171	22.31
23	A	1153	1144	5.85
24	A	1126	1117	28.62
25	A	1119	1110	178.59
26	A	1067	1059	0.63
27	A	1059	1051	1.55
28	A	997	989	7.88
29	A	959	951	6.94
30	A	932	925	3.17
31	A	900	893	2.62
32	A	863	856	40.22
33	A	824	818	32.36
34	A	768	762	5.24
35	A	731	725	45.11
36	A	664	659	97.87
37	A	606	601	40.29
38	A	577	573	15.08
39	A	506	502	38.47
40	A	481	477	16.96
41	A	348	345	2.55
42	A	254	252	2.51
43	A	189	188	0.12
44	A	70	70	0.18
45	A	44	44	2.60

Unscaled Zero Point Vibrational Energy (zpe) 30870.6 cm^-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 30626.7 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 SVWN/aug-cc-pVTZ

A	B	C
0.12109	0.05926	0.04764

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

Geometric Data calculated at SVWN/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.150	0.804
C2	0.898	1.243	0.322
C3	1.968	0.497	-0.482
C4	1.450	-0.927	-0.562
N5	0.721	-1.061	0.680
C6	-1.334	0.171	0.010
O7	-1.879	1.157	-0.410
O8	-1.818	-1.068	-0.168
H9	-0.352	0.308	1.852
H10	1.338	1.769	1.177
H11	0.343	1.976	-0.276
H12	2.928	0.516	0.048
H13	2.120	0.933	-1.477
H14	2.254	-1.673	-0.621
H15	0.802	-1.046	-1.455
H16	0.137	-1.897	0.719
H17	-2.657	-0.975	-0.659

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	2.4148	2.2943	1.4387	1.5137	2.4183	2.3593	1.1036	2.1619	2.1567	3.0905	3.2412	3.2625	2.6932	2.0564	3.1973
C2	1.5227		1.5326	2.4074	2.3388	2.4962	2.8731	3.5995	2.1862	1.0956	1.0969	2.1739	2.1966	3.3515	2.8997	3.2549	4.3034
C3	2.4148	1.5326		1.5171	2.3097	3.3546	3.9040	4.1085	3.2971	2.1837	2.2072	1.0971	1.0966	2.1931	2.1647	3.2440	4.8564
C4	2.2943	2.4074	1.5171		1.4464	3.0473	3.9310	3.2950	3.2562	3.2097	3.1200	2.1534	2.1783	1.0982	1.1102	2.0746	4.1085
N5	1.4387	2.3388	2.3097	1.4464		2.4881	3.5872	2.6764	2.0979	2.9386	3.2063	2.7856	3.2536	2.1019	2.1367	1.0198	3.6343
C6	1.5137	2.4962	3.3546	3.0473	2.4881		1.2023	1.3414	2.0924	3.3249	2.4801	4.2766	3.8366	4.0835	2.8621	2.6348	1.8732
O7	2.4183	2.8731	3.9040	3.9310	3.5872	1.2023		2.2390	2.8579	3.6385	2.3712	4.8714	4.1446	5.0139	3.6246	3.8293	2.2833
O8	2.3593	3.5995	4.1085	3.2950	2.6764	1.3414	2.2390		2.8496	4.4509	3.7338	5.0079	4.6065	4.1417	2.9195	2.3010	0.9767
H9	1.1036	2.1862	3.2971	3.2562	2.0979	2.0924	2.8579	2.8496		2.3335	2.7919	3.7499	4.1935	4.1032	3.7558	2.5270	3.6420
H10	2.1619	1.0956	2.1837	3.2097	2.9386	3.3249	3.6385	4.4509	2.3335		1.7736	2.3184	2.8905	3.9897	3.8908	3.8839	5.1821
H11	2.1567	1.0969	2.2072	3.1200	3.2063	2.4801	2.3712	3.7338	2.7919	1.7736		2.9870	2.3847	4.1336	3.2761	4.0033	4.2246
H12	3.0905	2.1739	1.0971	2.1534	2.7856	4.2766	4.8714	5.0079	3.7499	2.3184	2.9870		1.7758	2.3859	3.0361	3.7497	5.8235
H13	3.2412	2.1966	1.0966	2.1783	3.2536	3.8366	4.1446	4.6065	4.1935	2.8905	2.3847	1.7758		2.7463	2.3774	4.0935	5.2076
H14	3.2625	3.3515	2.1931	1.0982	2.1019	4.0835	5.0139	4.1417	4.1032	3.9897	4.1336	2.3859	2.7463		1.7879	2.5152	4.9603
H15	2.6932	2.8997	2.1647	1.1102	2.1367	2.8621	3.6246	2.9195	3.7558	3.8908	3.2761	3.0361	2.3774	1.7879		2.4271	3.5500
H16	2.0564	3.2549	3.2440	2.0746	1.0198	2.6348	3.8293	2.3010	2.5270	3.8839	4.0033	3.7497	4.0935	2.5152	2.4271		3.2486
H17	3.1973	4.3034	4.8564	4.1085	3.6343	1.8732	2.2833	0.9767	3.6420	5.1821	4.2246	5.8235	5.2076	4.9603	3.5500	3.2486

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.436	C1	C2	H10	110.246
C1	C2	H11	109.763	C1	N5	C4	105.348
C1	N5	H16	112.417	C1	C6	O7	125.449
C1	C6	O8	111.307	C2	C1	N5	104.288
C2	C1	C6	110.585	C2	C1	H9	111.706
C2	C3	C4	104.255	C2	C3	H12	110.423
C2	C3	H13	112.271	C3	C2	H10	111.289
C3	C2	H11	113.103	C3	C4	N5	102.380
C3	C4	H14	112.998	C3	C4	H15	109.991
C4	C3	H12	109.876	C4	C3	H13	111.896
C4	N5	H16	113.404	N5	C1	C6	114.835
N5	C1	H9	110.522	N5	C4	H14	110.642
N5	C4	H15	112.731	C6	C1	H9	105.076
C6	O8	H17	106.762	O7	C6	O8	123.241
H10	C2	H11	107.980	H12	C3	H13	108.102
H14	C4	H15	108.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.269
2	C	-0.284
3	C	-0.352
4	C	-0.070
5	N	-0.359
6	C	0.740
7	O	-0.780
8	O	-0.330
9	H	0.174
10	H	0.132
11	H	0.138
12	H	0.100
13	H	0.201
14	H	0.218
15	H	0.140
16	H	-0.075
17	H	0.138

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

	x	y	z	Total
	0.159	-1.428	-0.336	1.476
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.372	6.078	-1.261
y	6.078	-49.911	2.555
z	-1.261	2.555	-48.170

Traceless
	x	y	z
x	1.668	6.078	-1.261
y	6.078	-2.140	2.555
z	-1.261	2.555	0.472

Polar
3z²-r²	0.943
x²-y²	2.539
xy	6.078
xz	-1.261
yz	2.555

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

	x	y	z
x	12.466	0.032	0.223
y	0.032	11.624	0.165
z	0.223	0.165	10.154

<r²> (average value of r²) Å²

<r²>	252.182
(<r²>)^1/2	15.880

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

	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 C5H9NO2 (Proline)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)