CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-400.826492
Energy at 298.15K	-400.838705
HF Energy	-400.826492
Nuclear repulsion energy	395.523851

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3593	44.28
2	A	3462	3438	4.02
3	A	3060	3039	20.60
4	A	3037	3016	10.07
5	A	3017	2996	22.13
6	A	3008	2987	51.47
7	A	2994	2973	14.49
8	A	2946	2926	19.72
9	A	2858	2839	79.90
10	A	1753	1741	226.67
11	A	1470	1460	0.81
12	A	1457	1447	6.48
13	A	1438	1428	1.45
14	A	1399	1390	16.24
15	A	1317	1308	7.90
16	A	1307	1298	9.04
17	A	1284	1275	3.14
18	A	1280	1272	13.29
19	A	1269	1261	3.79
20	A	1214	1206	1.09
21	A	1192	1184	0.87
22	A	1166	1158	10.50
23	A	1161	1153	4.54
24	A	1114	1106	45.88
25	A	1099	1091	188.89
26	A	1069	1061	11.52
27	A	1047	1040	12.99
28	A	973	966	5.10
29	A	934	928	8.30
30	A	906	899	3.42
31	A	892	886	2.59
32	A	855	849	43.78
33	A	812	806	30.19
34	A	757	752	1.10
35	A	714	709	37.72
36	A	656	651	89.36
37	A	604	599	40.58
38	A	572	568	14.15
39	A	500	496	35.65
40	A	466	463	10.96
41	A	334	332	2.24
42	A	248	246	2.62
43	A	180	178	0.14
44	A	56	55	0.16
45	A	35	35	2.13

Unscaled Zero Point Vibrational Energy (zpe) 30763.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 30551.3 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-pVTZ

A	B	C
0.12002	0.05614	0.04511

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.052	0.140	0.794
C2	0.910	1.257	0.327
C3	2.017	0.515	-0.471
C4	1.514	-0.934	-0.563
N5	0.744	-1.078	0.674
C6	-1.373	0.169	-0.002
O7	-1.926	1.169	-0.406
O8	-1.883	-1.079	-0.167
H9	-0.359	0.290	1.843
H10	1.332	1.780	1.192
H11	0.369	1.995	-0.275
H12	2.967	0.546	0.076
H13	2.185	0.956	-1.461
H14	2.329	-1.669	-0.600
H15	0.899	-1.066	-1.478
H16	0.174	-1.920	0.699
H17	-2.729	-0.974	-0.640

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5464	2.4543	2.3348	1.4598	1.5424	2.4514	2.4003	1.1030	2.1821	2.1818	3.1299	3.2800	3.2999	2.7432	2.0754	3.2345
C2	1.5464		1.5532	2.4410	2.3662	2.5505	2.9307	3.6743	2.2015	1.0956	1.0951	2.1908	2.2166	3.3817	2.9420	3.2828	4.3765
C3	2.4543	1.5532		1.5369	2.3391	3.4401	3.9976	4.2242	3.3248	2.1990	2.2232	1.0968	1.0965	2.2104	2.1827	3.2710	4.9769
C4	2.3348	2.4410	1.5369		1.4651	3.1416	4.0352	3.4232	3.2862	3.2373	3.1579	2.1703	2.1975	1.0982	1.1100	2.0888	4.2437
N5	1.4598	2.3662	2.3391	1.4651		2.5478	3.6524	2.7577	2.1099	2.9628	3.2375	2.8174	3.2824	2.1185	2.1580	1.0176	3.7138
C6	1.5424	2.5505	3.4401	3.1416	2.5478		1.2119	1.3581	2.1082	3.3671	2.5387	4.3573	3.9259	4.1767	2.9784	2.6924	1.8846
O7	2.4514	2.9307	3.9976	4.0352	3.6524	1.2119		2.2607	2.8784	3.6802	2.4432	4.9562	4.2501	5.1186	3.7588	3.8952	2.3003
O8	2.4003	3.6743	4.2242	3.4232	2.7577	1.3581	2.2607		2.8692	4.5115	3.8121	5.1206	4.7294	4.2752	3.0759	2.3847	0.9746
H9	1.1030	2.2015	3.3248	3.2862	2.1099	2.1082	2.8784	2.8692		2.3461	2.8152	3.7753	4.2234	4.1272	3.8017	2.5451	3.6570
H10	2.1821	1.0956	2.1990	3.2373	2.9628	3.3671	3.6802	4.5115	2.3461		1.7683	2.3327	2.9064	4.0125	3.9265	3.9083	5.2373
H11	2.1818	1.0951	2.2232	3.1579	3.2375	2.5387	2.4432	3.8121	2.8152	1.7683		2.9952	2.4049	4.1679	3.3314	4.0393	4.3066
H12	3.1299	2.1908	1.0968	2.1703	2.8174	4.3573	4.9562	5.1206	3.7753	2.3327	2.9952		1.7726	2.4022	3.0479	3.7780	5.9384
H13	3.2800	2.2166	1.0965	2.1975	3.2824	3.9259	4.2501	4.7294	4.2234	2.9064	2.4049	1.7726		2.7666	2.3966	4.1214	5.3432
H14	3.2999	3.3817	2.2104	1.0982	2.1185	4.1767	5.1186	4.2752	4.1272	4.0125	4.1679	2.4022	2.7666		1.7830	2.5290	5.1055
H15	2.7432	2.9420	2.1827	1.1100	2.1580	2.9784	3.7588	3.0759	3.8017	3.9265	3.3314	3.0479	2.3966	1.7830		2.4485	3.7248
H16	2.0754	3.2828	3.2710	2.0888	1.0176	2.6924	3.8952	2.3847	2.5451	3.9083	4.0393	3.7780	4.1214	2.5290	2.4485		3.3331
H17	3.2345	4.3765	4.9769	4.2437	3.7138	1.8846	2.3003	0.9746	3.6570	5.2373	4.3066	5.9384	5.3432	5.1055	3.7248	3.3331

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.711	C1	C2	H10	110.197
C1	C2	H11	110.205	C1	N5	C4	105.926
C1	N5	H16	112.570	C1	C6	O7	125.330
C1	C6	O8	111.537	C2	C1	N5	103.796
C2	C1	C6	111.322	C2	C1	H9	111.287
C2	C3	C4	104.358	C2	C3	H12	110.337
C2	C3	H13	112.410	C3	C2	H10	111.052
C3	C2	H11	113.031	C3	C4	N5	102.347
C3	C4	H14	112.979	C3	C4	H15	110.054
C4	C3	H12	109.857	C4	C3	H13	112.036
C4	N5	H16	113.332	N5	C1	C6	116.099
N5	C1	H9	110.049	N5	C4	H14	110.663
N5	C4	H15	113.151	C6	C1	H9	104.447
C6	O8	H17	106.631	O7	C6	O8	123.101
H10	C2	H11	107.649	H12	C3	H13	107.835
H14	C4	H15	107.701

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.047
2	C	-0.153
3	C	-0.154
4	C	-0.069
5	N	-0.183
6	C	0.232
7	O	-0.271
8	O	-0.240
9	H	0.097
10	H	0.088
11	H	0.095
12	H	0.080
13	H	0.083
14	H	0.080
15	H	0.047
16	H	0.104
17	H	0.207

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

	x	y	z	Total
	0.224	-1.334	-0.384	1.406
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.079	5.834	-0.932
y	5.834	-49.524	2.222
z	-0.932	2.222	-47.824

Traceless
	x	y	z
x	1.595	5.834	-0.932
y	5.834	-2.072	2.222
z	-0.932	2.222	0.477

Polar
3z²-r²	0.954
x²-y²	2.445
xy	5.834
xz	-0.932
yz	2.222

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

	x	y	z
x	11.826	0.078	0.073
y	0.078	10.971	0.254
z	0.073	0.254	9.166

<r²> (average value of r²) Å²

<r²>	262.057
(<r²>)^1/2	16.188

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)