CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/TZVP

	hartrees
Energy at 0K	-400.366702
Energy at 298.15K	-400.379229
HF Energy	-398.899396
Nuclear repulsion energy	401.975867

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 MP3=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3625	74.32
2	A	3624	3384	5.86
3	A	3204	2991	15.60
4	A	3176	2966	26.41
5	A	3150	2941	25.88
6	A	3142	2934	25.57
7	A	3127	2920	28.46
8	A	3124	2917	15.26
9	A	3035	2833	60.23
10	A	1904	1778	251.73
11	A	1570	1466	0.30
12	A	1539	1437	5.32
13	A	1517	1417	0.93
14	A	1489	1390	18.46
15	A	1429	1334	21.80
16	A	1417	1323	14.95
17	A	1366	1276	0.89
18	A	1359	1269	5.31
19	A	1348	1259	2.71
20	A	1321	1233	13.98
21	A	1275	1190	6.90
22	A	1264	1180	17.21
23	A	1241	1159	4.95
24	A	1206	1126	259.10
25	A	1168	1091	12.46
26	A	1131	1056	5.64
27	A	1106	1033	9.42
28	A	1013	946	5.46
29	A	989	923	8.85
30	A	962	899	8.26
31	A	935	873	6.80
32	A	914	853	50.55
33	A	872	814	15.73
34	A	816	762	22.64
35	A	764	714	26.82
36	A	695	649	20.59
37	A	642	599	82.78
38	A	603	563	44.17
39	A	552	516	38.21
40	A	468	437	15.89
41	A	362	338	3.68
42	A	271	253	1.35
43	A	139	129	1.09
44	A	68	63	0.16
45	A	29	27	1.28

Unscaled Zero Point Vibrational Energy (zpe) 32603.3 cm^-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 30441.7 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 MP3=FULL/TZVP

A	B	C
0.11344	0.06097	0.05071

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

Geometric Data calculated at MP3=FULL/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.145	0.809
C2	0.924	1.245	0.342
C3	1.995	0.490	-0.482
C4	1.458	-0.941	-0.576
N5	0.720	-1.081	0.677
C6	-1.348	0.180	0.002
O7	-1.867	1.171	-0.425
O8	-1.874	-1.049	-0.157
H9	-0.355	0.294	1.847
H10	1.368	1.740	1.203
H11	0.399	1.995	-0.242
H12	2.949	0.493	0.042
H13	2.147	0.934	-1.464
H14	2.248	-1.686	-0.644
H15	0.813	-1.045	-1.460
H16	0.134	-1.902	0.699
H17	-2.698	-0.939	-0.641

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5412	2.4424	2.3167	1.4532	1.5295	2.4252	2.3849	1.0922	2.1693	2.1749	3.1139	3.2575	3.2771	2.7033	2.0582	3.2086
C2	1.5412		1.5477	2.4303	2.3590	2.5323	2.8961	3.6526	2.1916	1.0872	1.0866	2.1803	2.2032	3.3640	2.9161	3.2644	4.3427
C3	2.4424	1.5477		1.5322	2.3325	3.3920	3.9224	4.1769	3.3144	2.1896	2.2069	1.0884	1.0882	2.1975	2.1704	3.2534	4.9091
C4	2.3167	2.4303	1.5322		1.4604	3.0758	3.9421	3.3596	3.2681	3.2187	3.1395	2.1594	2.1866	1.0884	1.0994	2.0737	4.1567
N5	1.4532	2.3590	2.3325	1.4604		2.5139	3.6026	2.7244	2.1015	2.9421	3.2269	2.8019	3.2683	2.1082	2.1393	1.0087	3.6660
C6	1.5295	2.5323	3.3920	3.0758	2.5139		1.1977	1.3462	2.0982	3.3539	2.5312	4.3081	3.8637	4.1023	2.8820	2.6489	1.8677
O7	2.4252	2.8961	3.9224	3.9421	3.6026	1.1977		2.2363	2.8663	3.6656	2.4186	4.8860	4.1531	5.0150	3.6286	3.8358	2.2778
O8	2.3849	3.6526	4.1769	3.3596	2.7244	1.3462	2.2363		2.8505	4.4870	3.8004	5.0673	4.6699	4.1994	2.9867	2.3435	0.9625
H9	1.0922	2.1916	3.3144	3.2681	2.1015	2.0982	2.8663	2.8505		2.3390	2.7973	3.7697	4.1988	4.1109	3.7542	2.5262	3.6331
H10	2.1693	1.0872	2.1896	3.2187	2.9421	3.3539	3.6656	4.4870	2.3390		1.7580	2.3242	2.8931	3.9904	3.8927	3.8782	5.2063
H11	2.1749	1.0866	2.2069	3.1395	3.2269	2.5312	2.4186	3.8004	2.7973	1.7580		2.9731	2.3821	4.1396	3.3013	4.0184	4.2852
H12	3.1139	2.1803	1.0884	2.1594	2.8019	4.3081	4.8860	5.0673	3.7697	2.3242	2.9731		1.7629	2.3898	3.0305	3.7539	5.8660
H13	3.2575	2.2032	1.0882	2.1866	3.2683	3.8637	4.1531	4.6699	4.1988	2.8931	2.3821	1.7629		2.7480	2.3861	4.0957	5.2594
H14	3.2771	3.3640	2.1975	1.0884	2.1082	4.1023	5.0150	4.1994	4.1109	3.9904	4.1396	2.3898	2.7480		1.7716	2.5135	5.0029
H15	2.7033	2.9161	2.1704	1.0994	2.1393	2.8820	3.6286	2.9867	3.7542	3.8927	3.3013	3.0305	2.3861	1.7716		2.4206	3.6077
H16	2.0582	3.2644	3.2534	2.0737	1.0087	2.6489	3.8358	2.3435	2.5262	3.8782	4.0184	3.7539	4.0957	2.5135	2.4206		3.2782
H17	3.2086	4.3427	4.9091	4.1567	3.6660	1.8677	2.2778	0.9625	3.6331	5.2063	4.2852	5.8660	5.2594	5.0029	3.6077	3.2782

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.499	C1	C2	H10	110.043
C1	C2	H11	110.521	C1	N5	C4	105.336
C1	N5	H16	112.186	C1	C6	O7	125.121
C1	C6	O8	111.906	C2	C1	N5	103.922
C2	C1	C6	111.104	C2	C1	H9	111.521
C2	C3	C4	104.196	C2	C3	H12	110.389
C2	C3	H13	112.231	C3	C2	H10	111.195
C3	C2	H11	112.629	C3	C4	N5	102.389
C3	C4	H14	112.878	C3	C4	H15	110.041
C4	C3	H12	109.816	C4	C3	H13	112.001
C4	N5	H16	112.980	N5	C1	C6	114.861
N5	C1	H9	110.500	N5	C4	H14	110.768
N5	C4	H15	112.627	C6	C1	H9	105.100
C6	O8	H17	106.822	O7	C6	O8	122.956
H10	C2	H11	107.946	H12	C3	H13	108.182
H14	C4	H15	108.146

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)