CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-400.037467
Energy at 298.15K	-400.050038
HF Energy	-398.795169
Nuclear repulsion energy	398.422853

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 MP2=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3574	78.68
2	A	3560	3383	7.08
3	A	3203	3044	16.35
4	A	3182	3024	8.75
5	A	3153	2997	32.03
6	A	3137	2982	26.21
7	A	3120	2965	19.09
8	A	3098	2945	15.98
9	A	3010	2860	63.96
10	A	1841	1750	192.44
11	A	1522	1446	0.77
12	A	1502	1428	5.93
13	A	1478	1405	0.89
14	A	1448	1376	19.96
15	A	1389	1320	29.34
16	A	1373	1305	6.20
17	A	1336	1270	9.27
18	A	1324	1258	8.50
19	A	1313	1248	1.83
20	A	1261	1198	5.09
21	A	1254	1191	2.06
22	A	1224	1163	14.98
23	A	1209	1149	13.02
24	A	1176	1118	226.15
25	A	1161	1103	12.42
26	A	1110	1055	3.36
27	A	1094	1040	4.58
28	A	1018	968	4.07
29	A	985	936	11.60
30	A	951	904	5.36
31	A	937	890	21.41
32	A	923	877	50.52
33	A	858	815	14.46
34	A	791	752	1.43
35	A	761	723	35.29
36	A	682	649	93.78
37	A	623	592	42.67
38	A	595	566	11.90
39	A	514	488	32.17
40	A	509	484	12.04
41	A	370	352	1.58
42	A	271	257	2.62
43	A	196	186	0.29
44	A	62	59	0.09
45	A	41	39	1.30

Unscaled Zero Point Vibrational Energy (zpe) 32161.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 30566.1 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 MP2=FULL/cc-pVDZ

A	B	C
0.11725	0.05858	0.04728

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	0.150	0.812
C2	0.915	1.255	0.334
C3	1.991	0.497	-0.488
C4	1.451	-0.938	-0.577
N5	0.734	-1.072	0.690
C6	-1.352	0.175	0.004
O7	-1.896	1.173	-0.420
O8	-1.837	-1.079	-0.161
H9	-0.354	0.303	1.864
H10	1.361	1.771	1.196
H11	0.370	2.002	-0.262
H12	2.956	0.502	0.042
H13	2.146	0.942	-1.483
H14	2.250	-1.692	-0.650
H15	0.795	-1.046	-1.469
H16	0.140	-1.900	0.714
H17	-2.669	-0.968	-0.650

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5429	2.4438	2.3151	1.4557	1.5338	2.4451	2.3781	1.1055	2.1829	2.1819	3.1217	3.2730	3.2884	2.7104	2.0603	3.2021
C2	1.5429		1.5514	2.4340	2.3612	2.5330	2.9119	3.6426	2.2044	1.0998	1.0995	2.1948	2.2166	3.3818	2.9257	3.2711	4.3309
C3	2.4438	1.5514		1.5361	2.3306	3.3946	3.9463	4.1532	3.3269	2.2037	2.2230	1.1008	1.1007	2.2110	2.1853	3.2588	4.8880
C4	2.3151	2.4340	1.5361		1.4620	3.0711	3.9600	3.3174	3.2791	3.2389	3.1478	2.1728	2.1993	1.1014	1.1127	2.0765	4.1209
N5	1.4557	2.3612	2.3306	1.4620		2.5252	3.6316	2.7086	2.1096	2.9551	3.2384	2.7990	3.2821	2.1164	2.1606	1.0194	3.6590
C6	1.5338	2.5330	3.3946	3.0711	2.5252		1.2131	1.3545	2.1140	3.3662	2.5251	4.3206	3.8778	4.1095	2.8761	2.6521	1.8623
O7	2.4451	2.9119	3.9463	3.9600	3.6316	1.2131		2.2671	2.8893	3.6853	2.4189	4.9201	4.1862	5.0449	3.6424	3.8564	2.2873
O8	2.3781	3.6426	4.1532	3.3174	2.7086	1.3545	2.2671		2.8647	4.4939	3.7916	5.0514	4.6582	4.1617	2.9398	2.3127	0.9713
H9	1.1055	2.2044	3.3269	3.2791	2.1096	2.1140	2.8893	2.8647		2.3546	2.8159	3.7836	4.2260	4.1328	3.7746	2.5330	3.6455
H10	2.1829	1.0998	2.2037	3.2389	2.9551	3.3662	3.6853	4.4939	2.3546		1.7778	2.3424	2.9125	4.0243	3.9194	3.8988	5.2110
H11	2.1819	1.0995	2.2230	3.1478	3.2384	2.5251	2.4189	3.7916	2.8159	1.7778		3.0046	2.4018	4.1631	3.3058	4.0287	4.2673
H12	3.1217	2.1948	1.1008	2.1728	2.7990	4.3206	4.9201	5.0514	3.7836	2.3424	3.0046		1.7819	2.4069	3.0577	3.7619	5.8551
H13	3.2730	2.2166	1.1007	2.1993	3.2821	3.8778	4.1862	4.6582	4.2260	2.9125	2.4018	1.7819		2.7647	2.4034	4.1144	5.2468
H14	3.2884	3.3818	2.2110	1.1014	2.1164	4.1095	5.0449	4.1617	4.1328	4.0243	4.1631	2.4069	2.7647		1.7902	2.5213	4.9721
H15	2.7104	2.9257	2.1853	1.1127	2.1606	2.8761	3.6424	2.9398	3.7746	3.9194	3.3058	3.0577	2.4034	1.7902		2.4345	3.5609
H16	2.0603	3.2711	3.2588	2.0765	1.0194	2.6521	3.8564	2.3127	2.5330	3.8988	4.0287	3.7619	4.1144	2.5213	2.4345		3.2588
H17	3.2021	4.3309	4.8880	4.1209	3.6590	1.8623	2.2873	0.9713	3.6455	5.2110	4.2673	5.8551	5.2468	4.9721	3.5609	3.2588

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.329	C1	C2	H10	110.255
C1	C2	H11	110.195	C1	N5	C4	105.021
C1	N5	H16	111.473	C1	C6	O7	125.381
C1	C6	O8	110.697	C2	C1	N5	103.855
C2	C1	C6	110.829	C2	C1	H9	111.617
C2	C3	C4	104.065	C2	C3	H12	110.542
C2	C3	H13	112.280	C3	C2	H10	111.306
C3	C2	H11	112.874	C3	C4	N5	102.009
C3	C4	H14	112.883	C3	C4	H15	110.156
C4	C3	H12	109.879	C4	C3	H13	111.987
C4	N5	H16	112.381	N5	C1	C6	115.253
N5	C1	H9	110.157	N5	C4	H14	110.513
N5	C4	H15	113.406	C6	C1	H9	105.290
C6	O8	H17	105.213	O7	C6	O8	123.915
H10	C2	H11	107.875	H12	C3	H13	108.071
H14	C4	H15	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)