CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-401.047560
Energy at 298.15K	-401.059990
HF Energy	-401.047560
Nuclear repulsion energy	399.711141

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3639	75.67
2	A	3591	3439	7.17
3	A	3175	3041	18.35
4	A	3150	3017	11.68
5	A	3125	2993	30.04
6	A	3119	2988	38.10
7	A	3100	2970	20.51
8	A	3069	2940	18.67
9	A	2972	2846	73.00
10	A	1838	1760	275.14
11	A	1514	1450	0.42
12	A	1494	1431	7.44
13	A	1474	1412	0.60
14	A	1446	1385	24.74
15	A	1371	1313	31.74
16	A	1360	1303	3.51
17	A	1324	1268	13.26
18	A	1316	1261	10.57
19	A	1303	1248	1.48
20	A	1253	1200	8.20
21	A	1245	1193	0.30
22	A	1218	1167	17.00
23	A	1199	1148	19.66
24	A	1173	1124	212.94
25	A	1157	1108	17.19
26	A	1102	1055	2.45
27	A	1086	1041	2.70
28	A	1009	966	4.59
29	A	977	936	8.54
30	A	946	906	4.37
31	A	926	887	1.01
32	A	893	856	59.38
33	A	846	810	19.71
34	A	781	748	1.78
35	A	756	725	36.66
36	A	675	647	92.28
37	A	622	596	47.05
38	A	589	564	14.32
39	A	511	490	33.27
40	A	498	477	14.55
41	A	354	339	1.21
42	A	246	235	3.38
43	A	176	168	0.24
44	A	53	51	0.14
45	A	36	35	2.35

Unscaled Zero Point Vibrational Energy (zpe) 31930.2 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 30585.9 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 B1B95/aug-cc-pVDZ

A	B	C
0.11933	0.05836	0.04708

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.146	0.797
C2	0.912	1.248	0.326
C3	1.997	0.500	-0.475
C4	1.479	-0.933	-0.565
N5	0.731	-1.069	0.676
C6	-1.353	0.171	0.003
O7	-1.898	1.162	-0.411
O8	-1.862	-1.065	-0.164
H9	-0.355	0.298	1.842
H10	1.341	1.764	1.188
H11	0.372	1.985	-0.273
H12	2.948	0.518	0.063
H13	2.158	0.940	-1.464
H14	2.282	-1.676	-0.613
H15	0.846	-1.055	-1.464
H16	0.156	-1.901	0.705
H17	-2.699	-0.963	-0.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5349	2.4344	2.3138	1.4489	1.5277	2.4318	2.3836	1.0988	2.1679	2.1686	3.1076	3.2574	3.2768	2.7124	2.0594	3.2105
C2	1.5349		1.5421	2.4231	2.3499	2.5279	2.9060	3.6443	2.1916	1.0925	1.0923	2.1793	2.2028	3.3622	2.9173	3.2600	4.3410
C3	2.4344	1.5421		1.5266	2.3218	3.3993	3.9510	4.1757	3.3075	2.1893	2.2099	1.0938	1.0937	2.1988	2.1723	3.2478	4.9205
C4	2.3138	2.4231	1.5266		1.4557	3.0919	3.9769	3.3674	3.2666	3.2198	3.1344	2.1591	2.1855	1.0948	1.1052	2.0740	4.1780
N5	1.4489	2.3499	2.3218	1.4557		2.5166	3.6154	2.7256	2.0990	2.9432	3.2182	2.7952	3.2638	2.1058	2.1428	1.0118	3.6731
C6	1.5277	2.5279	3.3993	3.0919	2.5166		1.2044	1.3473	2.0957	3.3465	2.5185	4.3156	3.8820	4.1230	2.9141	2.6573	1.8721
O7	2.4318	2.9060	3.9510	3.9769	3.6154	1.2044		2.2410	2.8639	3.6620	2.4190	4.9119	4.1966	5.0560	3.6821	3.8528	2.2820
O8	2.3836	3.6443	4.1757	3.3674	2.7256	1.3473	2.2410		2.8546	4.4823	3.7826	5.0695	4.6769	4.2125	3.0044	2.3503	0.9655
H9	1.0988	2.1916	3.3075	3.2666	2.0990	2.0957	2.8639	2.8546		2.3357	2.8012	3.7582	4.2017	4.1075	3.7681	2.5270	3.6352
H10	2.1679	1.0925	2.1893	3.2198	2.9432	3.3465	3.6620	4.4823	2.3357		1.7662	2.3237	2.8942	3.9951	3.9018	3.8822	5.2038
H11	2.1686	1.0923	2.2099	3.1344	3.2182	2.5185	2.4190	3.7826	2.8012	1.7662		2.9832	2.3875	4.1427	3.2996	4.0129	4.2725
H12	3.1076	2.1793	1.0938	2.1591	2.7952	4.3156	4.9119	5.0695	3.7582	2.3237	2.9832		1.7701	2.3909	3.0374	3.7504	5.8797
H13	3.2574	2.2028	1.0937	2.1855	3.2638	3.8820	4.1966	4.6769	4.2017	2.8942	2.3875	1.7701		2.7532	2.3879	4.0969	5.2819
H14	3.2768	3.3622	2.1988	1.0948	2.1058	4.1230	5.0560	4.2125	4.1075	3.9951	4.1427	2.3909	2.7532		1.7797	2.5117	5.0309
H15	2.7124	2.9173	2.1723	1.1052	2.1428	2.9141	3.6821	3.0044	3.7681	3.9018	3.2996	3.0374	2.3879	1.7797		2.4280	3.6418
H16	2.0594	3.2600	3.2478	2.0740	1.0118	2.6573	3.8528	2.3503	2.5270	3.8822	4.0129	3.7504	4.0969	2.5117	2.4280		3.2895
H17	3.2105	4.3410	4.9205	4.1780	3.6731	1.8721	2.2820	0.9655	3.6352	5.2038	4.2725	5.8797	5.2819	5.0309	3.6418	3.2895

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.587	C1	C2	H10	110.063
C1	C2	H11	110.128	C1	N5	C4	105.617
C1	N5	H16	112.423	C1	C6	O7	125.358
C1	C6	O8	111.854	C2	C1	N5	103.884
C2	C1	C6	111.264	C2	C1	H9	111.572
C2	C3	C4	104.296	C2	C3	H12	110.379
C2	C3	H13	112.265	C3	C2	H10	111.246
C3	C2	H11	112.924	C3	C4	N5	102.229
C3	C4	H14	112.999	C3	C4	H15	110.237
C4	C3	H12	109.868	C4	C3	H13	111.986
C4	N5	H16	113.171	N5	C1	C6	115.418
N5	C1	H9	110.200	N5	C4	H14	110.518
N5	C4	H15	112.887	C6	C1	H9	104.682
C6	O8	H17	106.920	O7	C6	O8	122.769
H10	C2	H11	107.880	H12	C3	H13	108.031
H14	C4	H15	107.995

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.336
2	C	0.901
3	C	0.759
4	C	1.159
5	N	-0.331
6	C	0.894
7	O	-0.579
8	O	-0.524
9	H	-0.391
10	H	-0.302
11	H	-0.452
12	H	-0.364
13	H	-0.307
14	H	-0.423
15	H	-0.455
16	H	-0.082
17	H	0.161

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

	x	y	z	Total
	0.224	-1.374	-0.332	1.431
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.986	5.955	-1.387
y	5.955	-49.791	2.653
z	-1.387	2.653	-47.745

Traceless
	x	y	z
x	1.782	5.955	-1.387
y	5.955	-2.425	2.653
z	-1.387	2.653	0.643

Polar
3z²-r²	1.286
x²-y²	2.805
xy	5.955
xz	-1.387
yz	2.653

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

	x	y	z
x	11.735	-0.024	0.129
y	-0.024	11.083	0.114
z	0.129	0.114	9.569

<r²> (average value of r²) Å²

<r²>	254.875
(<r²>)^1/2	15.965

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/aug-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: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)