CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-399.964287
Energy at 298.15K	-399.976843
HF Energy	-398.759345
Nuclear repulsion energy	398.407699

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	3738	3538	69.06
2	A	3561	3370	4.38
3	A	3181	3011	14.35
4	A	3154	2985	17.32
5	A	3132	2965	29.35
6	A	3125	2958	27.87
7	A	3107	2940	19.47
8	A	3082	2917	15.90
9	A	3005	2844	57.26
10	A	1906	1804	224.62
11	A	1584	1500	0.76
12	A	1567	1483	5.67
13	A	1545	1463	0.54
14	A	1497	1417	25.00
15	A	1430	1354	26.32
16	A	1415	1339	6.30
17	A	1372	1299	8.97
18	A	1371	1298	10.42
19	A	1362	1289	2.87
20	A	1305	1236	10.90
21	A	1292	1223	1.12
22	A	1262	1194	13.75
23	A	1242	1176	21.92
24	A	1217	1152	239.54
25	A	1186	1123	13.28
26	A	1142	1081	2.07
27	A	1117	1057	6.39
28	A	1029	974	8.06
29	A	1000	946	9.62
30	A	965	913	5.80
31	A	946	895	20.33
32	A	934	884	58.37
33	A	875	828	12.99
34	A	805	762	6.08
35	A	777	735	34.44
36	A	692	655	102.72
37	A	641	607	57.50
38	A	608	575	24.77
39	A	525	497	16.09
40	A	508	481	29.91
41	A	369	349	2.23
42	A	274	259	2.72
43	A	180	171	0.66
44	A	51	48	0.19
45	A	37	35	1.40

Unscaled Zero Point Vibrational Energy (zpe) 32554.5 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 30812.8 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
0.11693	0.05844	0.04735

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	-0.041	0.142	0.828
C2	0.948	1.236	0.380
C3	1.971	0.488	-0.514
C4	1.427	-0.946	-0.598
N5	0.727	-1.092	0.685
C6	-1.328	0.189	0.000
O7	-1.851	1.185	-0.445
O8	-1.883	-1.042	-0.143
H9	-0.356	0.273	1.873
H10	1.438	1.673	1.256
H11	0.425	2.040	-0.144
H12	2.959	0.485	-0.042
H13	2.076	0.946	-1.503
H14	2.215	-1.701	-0.693
H15	0.751	-1.052	-1.467
H16	0.119	-1.909	0.696
H17	-2.712	-0.908	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5410	2.4427	2.3178	1.4612	1.5305	2.4458	2.3950	1.0998	2.1712	2.1822	3.1421	3.2498	3.2865	2.7050	2.0621	3.2238
C2	1.5410		1.5507	2.4385	2.3583	2.5338	2.9187	3.6711	2.2043	1.0945	1.0932	2.1875	2.2143	3.3738	2.9467	3.2679	4.3630
C3	2.4427	1.5507		1.5358	2.3409	3.3517	3.8852	4.1627	3.3407	2.1954	2.2215	1.0952	1.0954	2.2097	2.1832	3.2616	4.8879
C4	2.3178	2.4385	1.5358		1.4687	3.0387	3.9121	3.3421	3.2822	3.2086	3.1818	2.1688	2.1955	1.0957	1.1056	2.0767	4.1389
N5	1.4612	2.3583	2.3409	1.4687		2.5169	3.6206	2.7388	2.1094	2.9114	3.2540	2.8274	3.2805	2.1172	2.1522	1.0187	3.6905
C6	1.5305	2.5338	3.3517	3.0387	2.5169		1.2095	1.3580	2.1117	3.3806	2.5528	4.2970	3.7972	4.0749	2.8305	2.6421	1.8790
O7	2.4458	2.9187	3.8852	3.9121	3.6206	1.2095		2.2473	2.9053	3.7350	2.4496	4.8771	4.0738	4.9919	3.5795	3.8412	2.2715
O8	2.3950	3.6711	4.1627	3.3421	2.7388	1.3580	2.2473		2.8500	4.5117	3.8499	5.0777	4.6342	4.1868	2.9477	2.3373	0.9762
H9	1.0998	2.2043	3.3407	3.2822	2.1094	2.1117	2.9053	2.8500		2.3583	2.7934	3.8344	4.2155	4.1345	3.7597	2.5246	3.6418
H10	2.1712	1.0945	2.1954	3.2086	2.9114	3.3806	3.7350	4.5117	2.3583		1.7670	2.3254	2.9237	3.9730	3.9126	3.8581	5.2423
H11	2.1822	1.0932	2.2215	3.1818	3.2540	2.5528	2.4496	3.8499	2.7934	1.7670		2.9749	2.4019	4.1832	3.3782	4.0489	4.3331
H12	3.1421	2.1875	1.0952	2.1688	2.8274	4.2970	4.8771	5.0777	3.8344	2.3254	2.9749		1.7688	2.3990	3.0442	3.7867	5.8699
H13	3.2498	2.2143	1.0954	2.1955	3.2805	3.7972	4.0738	4.6342	4.2155	2.9237	2.4019	1.7688		2.7718	2.3977	4.1010	5.2063
H14	3.2865	3.3738	2.2097	1.0957	2.1172	4.0749	4.9919	4.1868	4.1345	3.9730	4.1832	2.3990	2.7718		1.7788	2.5229	4.9904
H15	2.7050	2.9467	2.1832	1.1056	2.1522	2.8305	3.5795	2.9477	3.7597	3.9126	3.3782	3.0442	2.3977	1.7788		2.4106	3.5626
H16	2.0621	3.2679	3.2616	2.0767	1.0187	2.6421	3.8412	2.3373	2.5246	3.8581	4.0489	3.7867	4.1010	2.5229	2.4106		3.2866
H17	3.2238	4.3630	4.8879	4.1389	3.6905	1.8790	2.2715	0.9762	3.6418	5.2423	4.3331	5.8699	5.2063	4.9904	3.5626	3.2866

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.385	C1	C2	H10	109.775
C1	C2	H11	110.716	C1	N5	C4	104.570
C1	N5	H16	111.255	C1	C6	O7	126.007
C1	C6	O8	111.884	C2	C1	N5	103.506
C2	C1	C6	111.159	C2	C1	H9	112.084
C2	C3	C4	104.384	C2	C3	H12	110.352
C2	C3	H13	112.474	C3	C2	H10	111.016
C3	C2	H11	113.192	C3	C4	N5	102.337
C3	C4	H14	113.159	C3	C4	H15	110.432
C4	C3	H12	109.916	C4	C3	H13	112.020
C4	N5	H16	111.930	N5	C1	C6	114.533
N5	C1	H9	110.103	N5	C4	H14	110.458
N5	C4	H15	112.687	C6	C1	H9	105.632
C6	O8	H17	106.060	O7	C6	O8	122.047
H10	C2	H11	107.742	H12	C3	H13	107.697
H14	C4	H15	107.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)