CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-399.435526
Energy at 298.15K	-399.447858
HF Energy	-398.569574
Nuclear repulsion energy	391.065414

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3474	32.89
2	A	3546	3417	3.79
3	A	3109	2996	23.69
4	A	3083	2971	24.57
5	A	3071	2959	22.57
6	A	3058	2947	32.43
7	A	3037	2926	24.22
8	A	3027	2917	13.93
9	A	2924	2818	69.97
10	A	1707	1645	160.92
11	A	1577	1520	1.66
12	A	1565	1508	7.49
13	A	1547	1491	1.11
14	A	1494	1440	14.85
15	A	1400	1349	9.00
16	A	1382	1331	5.27
17	A	1373	1323	0.44
18	A	1357	1308	3.01
19	A	1351	1302	20.86
20	A	1285	1238	1.74
21	A	1270	1224	3.36
22	A	1240	1195	8.31
23	A	1220	1176	3.20
24	A	1157	1115	15.71
25	A	1137	1096	67.31
26	A	1118	1078	135.75
27	A	1090	1050	65.84
28	A	1000	964	17.33
29	A	962	927	14.63
30	A	936	902	0.53
31	A	905	872	5.21
32	A	876	844	37.61
33	A	844	813	37.11
34	A	782	754	8.83
35	A	727	701	48.88
36	A	659	635	104.95
37	A	625	602	122.29
38	A	586	565	40.12
39	A	510	492	17.33
40	A	485	467	34.69
41	A	348	336	3.90
42	A	265	255	2.22
43	A	165	159	1.02
44	A	42	41	1.05
45	A	34	33	0.41

Unscaled Zero Point Vibrational Energy (zpe) 31741.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 30585.8 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 QCISD/6-31G

A	B	C
0.11446	0.05571	0.04487

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

Geometric Data calculated at QCISD/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.061	0.152	0.810
C2	0.925	1.269	0.333
C3	2.045	0.511	-0.468
C4	1.537	-0.956	-0.569
N5	0.722	-1.096	0.669
C6	-1.374	0.181	-0.004
O7	-1.931	1.202	-0.427
O8	-1.916	-1.086	-0.161
H9	-0.363	0.301	1.862
H10	1.349	1.789	1.204
H11	0.398	2.019	-0.274
H12	2.993	0.538	0.091
H13	2.227	0.955	-1.459
H14	2.353	-1.693	-0.591
H15	0.937	-1.091	-1.495
H16	0.159	-1.944	0.715
H17	-2.773	-1.077	-0.637

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5642	2.4896	2.3836	1.4801	1.5458	2.4760	2.4326	1.1048	2.1961	2.2071	3.1607	3.3208	3.3456	2.8023	2.1099	3.3110
C2	1.5642		1.5728	2.4777	2.3975	2.5656	2.9556	3.7229	2.2212	1.0994	1.0989	2.2071	2.2376	3.4158	2.9853	3.3257	4.4856
C3	2.4896	1.5728		1.5551	2.3717	3.4666	4.0358	4.2817	3.3578	2.2168	2.2414	1.1005	1.1006	2.2281	2.2018	3.3148	5.0763
C4	2.3836	2.4777	1.5551		1.4886	3.1762	4.0869	3.4793	3.3315	3.2726	3.1985	2.1872	2.2177	1.0999	1.1123	2.1278	4.3129
N5	1.4801	2.3975	2.3717	1.4886		2.5458	3.6773	2.7658	2.1337	3.0003	3.2705	2.8563	3.3164	2.1455	2.1748	1.0197	3.7319
C6	1.5458	2.5656	3.4666	3.1762	2.5458		1.2372	1.3871	2.1263	3.3856	2.5673	4.3826	3.9606	4.2132	3.0300	2.7177	1.9851
O7	2.4760	2.9556	4.0358	4.0869	3.6773	1.2372		2.3037	2.9174	3.7099	2.4728	4.9950	4.2913	5.1730	3.8235	3.9460	2.4388
O8	2.4326	3.7229	4.2817	3.4793	2.7658	1.3871	2.3037		2.9034	4.5597	3.8739	5.1762	4.7973	4.3332	3.1487	2.4100	0.9808
H9	1.1048	2.2212	3.3578	3.3315	2.1337	2.1263	2.9174	2.9034		2.3622	2.8453	3.8020	4.2622	4.1677	3.8597	2.5744	3.7355
H10	2.1961	1.0994	2.2168	3.2726	3.0003	3.3856	3.7099	4.5597	2.3622		1.7727	2.3463	2.9251	4.0435	3.9683	3.9489	5.3477
H11	2.2071	1.0989	2.2414	3.1985	3.2705	2.5673	2.4728	3.8739	2.8453	1.7727		3.0095	2.4248	4.2066	3.3835	4.0918	4.4468
H12	3.1607	2.2071	1.1005	2.1872	2.8563	4.3826	4.9950	5.1762	3.8020	2.3463	3.0095		1.7777	2.4182	3.0651	3.8189	6.0320
H13	3.3208	2.2376	1.1006	2.2177	3.3164	3.9606	4.2913	4.7973	4.2622	2.9251	2.4248	1.7777		2.7889	2.4190	4.1728	5.4600
H14	3.3456	3.4158	2.2281	1.0999	2.1455	4.2132	5.1730	4.3332	4.1677	4.0435	4.2066	2.4182	2.7889		1.7854	2.5665	5.1639
H15	2.8023	2.9853	2.2018	1.1123	2.1748	3.0300	3.8235	3.1487	3.8597	3.9683	3.3835	3.0651	2.4190	1.7854		2.4942	3.8081
H16	2.1099	3.3257	3.3148	2.1278	1.0197	2.7177	3.9460	2.4100	2.5744	3.9489	4.0918	3.8189	4.1728	2.5665	2.4942		3.3434
H17	3.3110	4.4856	5.0763	4.3129	3.7319	1.9851	2.4388	0.9808	3.7355	5.3477	4.4468	6.0320	5.4600	5.1639	3.8081	3.3434

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.052	C1	C2	H10	109.846
C1	C2	H11	110.735	C1	N5	C4	106.819
C1	N5	H16	113.864	C1	C6	O7	125.302
C1	C6	O8	111.963	C2	C1	N5	103.884
C2	C1	C6	111.169	C2	C1	H9	111.499
C2	C3	C4	104.770	C2	C3	H12	110.047
C2	C3	H13	112.450	C3	C2	H10	110.871
C3	C2	H11	112.856	C3	C4	N5	102.357
C3	C4	H14	112.997	C3	C4	H15	110.160
C4	C3	H12	109.711	C4	C3	H13	112.116
C4	N5	H16	114.771	N5	C1	C6	114.546
N5	C1	H9	110.431	N5	C4	H14	111.079
N5	C4	H15	112.680	C6	C1	H9	105.467
C6	O8	H17	112.801	O7	C6	O8	122.664
H10	C2	H11	107.491	H12	C3	H13	107.735
H14	C4	H15	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)