CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-400.703993
Energy at 298.15K	-400.716264
HF Energy	-400.703993
Nuclear repulsion energy	395.232729

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3553	41.66
2	A	3434	3414	3.74
3	A	3071	3053	18.48
4	A	3049	3031	9.98
5	A	3021	3003	22.93
6	A	3013	2996	50.00
7	A	2997	2980	14.23
8	A	2953	2936	20.80
9	A	2851	2835	83.01
10	A	1774	1764	210.88
11	A	1444	1436	0.94
12	A	1429	1420	5.75
13	A	1408	1399	1.01
14	A	1392	1384	15.41
15	A	1315	1308	15.60
16	A	1309	1301	8.08
17	A	1277	1270	8.42
18	A	1265	1258	8.01
19	A	1255	1248	1.92
20	A	1202	1195	2.13
21	A	1191	1184	2.56
22	A	1165	1158	16.72
23	A	1152	1146	4.87
24	A	1119	1112	79.53
25	A	1110	1103	149.68
26	A	1064	1057	3.50
27	A	1050	1044	5.33
28	A	980	974	4.06
29	A	941	935	6.26
30	A	912	907	3.49
31	A	896	891	4.10
32	A	869	863	57.94
33	A	816	811	20.39
34	A	758	753	1.94
35	A	722	718	34.99
36	A	663	659	87.75
37	A	603	600	36.80
38	A	572	569	13.09
39	A	496	494	31.29
40	A	474	471	12.04
41	A	342	340	2.14
42	A	252	251	2.82
43	A	185	184	0.17
44	A	65	65	0.24
45	A	44	44	1.55

Unscaled Zero Point Vibrational Energy (zpe) 30735.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 30556.9 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.11851	0.05662	0.04551

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.142	0.801
C2	0.912	1.260	0.330
C3	2.014	0.514	-0.476
C4	1.501	-0.936	-0.568
N5	0.743	-1.078	0.678
C6	-1.372	0.170	0.002
O7	-1.926	1.172	-0.412
O8	-1.870	-1.084	-0.164
H9	-0.359	0.290	1.859
H10	1.343	1.786	1.201
H11	0.361	2.005	-0.273
H12	2.975	0.540	0.071
H13	2.180	0.958	-1.475
H14	2.318	-1.682	-0.614
H15	0.873	-1.064	-1.487
H16	0.161	-1.921	0.700
H17	-2.715	-0.975	-0.647

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5486	2.4555	2.3331	1.4608	1.5445	2.4598	2.3968	1.1121	2.1918	2.1890	3.1379	3.2897	3.3077	2.7462	2.0764	3.2322
C2	1.5486		1.5558	2.4447	2.3704	2.5513	2.9345	3.6711	2.2123	1.1050	1.1048	2.2009	2.2268	3.3951	2.9502	3.2897	4.3712
C3	2.4555	1.5558		1.5406	2.3416	3.4360	3.9947	4.2113	3.3364	2.2091	2.2346	1.1065	1.1060	2.2214	2.1935	3.2781	4.9610
C4	2.3331	2.4447	1.5406		1.4659	3.1305	4.0263	3.3986	3.2944	3.2501	3.1674	2.1817	2.2070	1.1078	1.1200	2.0916	4.2174
N5	1.4608	2.3704	2.3416	1.4659		2.5475	3.6575	2.7457	2.1167	2.9728	3.2489	2.8233	3.2940	2.1252	2.1693	1.0244	3.7053
C6	1.5445	2.5513	3.4360	3.1305	2.5475		1.2172	1.3596	2.1193	3.3790	2.5382	4.3631	3.9262	4.1746	2.9629	2.6856	1.8811
O7	2.4598	2.9345	3.9947	4.0263	3.6575	1.2172		2.2699	2.8973	3.6967	2.4381	4.9653	4.2466	5.1187	3.7402	3.8937	2.2995
O8	2.3968	3.6711	4.2113	3.3986	2.7457	1.3596	2.2699		2.8747	4.5191	3.8116	5.1157	4.7215	4.2551	3.0461	2.3610	0.9797
H9	1.1121	2.2123	3.3364	3.2944	2.1167	2.1193	2.8973	2.8747		2.3595	2.8291	3.7916	4.2439	4.1440	3.8141	2.5500	3.6655
H10	2.1918	1.1050	2.2091	3.2501	2.9728	3.3790	3.6967	4.5191	2.3595		1.7842	2.3440	2.9238	4.0339	3.9454	3.9231	5.2449
H11	2.1890	1.1048	2.2346	3.1674	3.2489	2.5382	2.4381	3.8116	2.8291	1.7842		3.0159	2.4184	4.1879	3.3393	4.0495	4.2994
H12	3.1379	2.2009	1.1065	2.1817	2.8233	4.3631	4.9653	5.1157	3.7916	2.3440	3.0159		1.7881	2.4161	3.0686	3.7912	5.9325
H13	3.2897	2.2268	1.1060	2.2070	3.2940	3.9262	4.2466	4.7215	4.2439	2.9238	2.4184	1.7881		2.7805	2.4073	4.1350	5.3280
H14	3.3077	3.3951	2.2214	1.1078	2.1252	4.1746	5.1187	4.2551	4.1440	4.0339	4.1879	2.4161	2.7805		1.7980	2.5374	5.0835
H15	2.7462	2.9502	2.1935	1.1200	2.1693	2.9629	3.7402	3.0461	3.8141	3.9454	3.3393	3.0686	2.4073	1.7980		2.4548	3.6869
H16	2.0764	3.2897	3.2781	2.0916	1.0244	2.6856	3.8937	2.3610	2.5500	3.9231	4.0495	3.7912	4.1350	2.5374	2.4548		3.3144
H17	3.2322	4.3712	4.9610	4.2174	3.7053	1.8811	2.2995	0.9797	3.6655	5.2449	4.2994	5.9325	5.3280	5.0835	3.6869	3.3144

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.553	C1	C2	H10	110.263
C1	C2	H11	110.055	C1	N5	C4	105.722
C1	N5	H16	112.145	C1	C6	O7	125.501
C1	C6	O8	111.079	C2	C1	N5	103.902
C2	C1	C6	111.146	C2	C1	H9	111.444
C2	C3	C4	104.281	C2	C3	H12	110.377
C2	C3	H13	112.459	C3	C2	H10	111.112
C3	C2	H11	113.163	C3	C4	N5	102.281
C3	C4	H14	113.006	C3	C4	H15	110.058
C4	C3	H12	109.929	C4	C3	H13	111.951
C4	N5	H16	113.066	N5	C1	C6	115.886
N5	C1	H9	109.973	N5	C4	H14	110.561
N5	C4	H15	113.376	C6	C1	H9	104.651
C6	O8	H17	105.911	O7	C6	O8	123.404
H10	C2	H11	107.694	H12	C3	H13	107.839
H14	C4	H15	107.622

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.067
2	C	0.016
3	C	-0.024
4	C	0.032
5	N	-0.157
6	C	0.160
7	O	-0.212
8	O	-0.152
9	H	0.038
10	H	0.027
11	H	0.034
12	H	0.031
13	H	0.019
14	H	0.020
15	H	0.007
16	H	0.081
17	H	0.149

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

	x	y	z	Total
	-0.035	-1.319	-0.334	1.361
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.074	5.496	-0.818
y	5.496	-49.084	2.292
z	-0.818	2.292	-47.323

Traceless
	x	y	z
x	2.129	5.496	-0.818
y	5.496	-2.385	2.292
z	-0.818	2.292	0.256

Polar
3z²-r²	0.512
x²-y²	3.010
xy	5.496
xz	-0.818
yz	2.292

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

	x	y	z
x	10.829	0.132	0.105
y	0.132	10.069	0.269
z	0.105	0.269	8.371

<r²> (average value of r²) Å²

<r²>	260.636
(<r²>)^1/2	16.144

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)