CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-400.981337
Energy at 298.15K	-400.993839
HF Energy	-400.981337
Nuclear repulsion energy	400.295415

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3580	64.01
2	A	3574	3412	3.98
3	A	3185	3041	17.25
4	A	3161	3018	12.21
5	A	3134	2993	28.84
6	A	3129	2988	42.23
7	A	3112	2972	16.77
8	A	3077	2938	18.82
9	A	2976	2841	72.98
10	A	1882	1797	243.16
11	A	1558	1487	0.73
12	A	1535	1465	6.04
13	A	1513	1445	0.65
14	A	1468	1402	20.47
15	A	1398	1335	29.34
16	A	1388	1325	8.77
17	A	1351	1290	11.61
18	A	1341	1281	16.24
19	A	1330	1270	1.84
20	A	1272	1215	5.60
21	A	1266	1209	1.23
22	A	1235	1179	18.16
23	A	1222	1166	12.66
24	A	1192	1138	220.43
25	A	1168	1115	19.76
26	A	1119	1068	2.76
27	A	1096	1046	3.89
28	A	1019	973	5.89
29	A	982	938	6.18
30	A	951	908	5.21
31	A	933	891	2.47
32	A	905	864	69.47
33	A	856	817	24.09
34	A	789	753	2.92
35	A	761	727	43.14
36	A	691	660	113.59
37	A	625	596	42.20
38	A	592	566	13.54
39	A	515	492	37.57
40	A	497	475	16.06
41	A	352	336	2.64
42	A	249	238	3.15
43	A	188	179	0.28
44	A	68	65	0.19
45	A	48	46	1.88

Unscaled Zero Point Vibrational Energy (zpe) 32225.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 30768.8 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 B1B95/6-31G**

A	B	C
0.11904	0.05881	0.04744

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.151	0.805
C2	0.909	1.251	0.322
C3	1.987	0.498	-0.484
C4	1.461	-0.934	-0.566
N5	0.731	-1.064	0.685
C6	-1.349	0.171	0.007
O7	-1.898	1.159	-0.411
O8	-1.839	-1.070	-0.166
H9	-0.347	0.306	1.848
H10	1.345	1.772	1.175
H11	0.366	1.984	-0.274
H12	2.940	0.515	0.047
H13	2.146	0.932	-1.473
H14	2.259	-1.678	-0.621
H15	0.823	-1.056	-1.457
H16	0.149	-1.892	0.717
H17	-2.672	-0.971	-0.651

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	2.4328	2.3086	1.4474	1.5277	2.4341	2.3763	1.0967	2.1683	2.1671	3.1028	3.2563	3.2704	2.7072	2.0540	3.2051
C2	1.5351		1.5427	2.4224	2.3499	2.5226	2.9029	3.6301	2.1910	1.0901	1.0900	2.1781	2.2029	3.3606	2.9145	3.2576	4.3253
C3	2.4328	1.5427		1.5277	2.3203	3.3881	3.9423	4.1472	3.3055	2.1876	2.2097	1.0912	1.0910	2.1975	2.1719	3.2455	4.8883
C4	2.3086	2.4224	1.5277		1.4541	3.0740	3.9616	3.3271	3.2611	3.2193	3.1309	2.1591	2.1844	1.0924	1.1034	2.0701	4.1345
N5	1.4474	2.3499	2.3203	1.4541		2.5128	3.6138	2.7076	2.0956	2.9424	3.2164	2.7889	3.2616	2.1019	2.1442	1.0127	3.6576
C6	1.5277	2.5226	3.3881	3.0740	2.5128		1.2050	1.3461	2.1006	3.3443	2.5113	4.3033	3.8706	4.1032	2.8925	2.6472	1.8678
O7	2.4341	2.9029	3.9423	3.9616	3.6138	1.2050		2.2437	2.8704	3.6621	2.4138	4.9029	4.1875	5.0380	3.6614	3.8440	2.2790
O8	2.3763	3.6301	4.1472	3.3271	2.7076	1.3461	2.2437		2.8596	4.4738	3.7687	5.0396	4.6467	4.1677	2.9581	2.3258	0.9692
H9	1.0967	2.1910	3.3055	3.2611	2.0956	2.1006	2.8704	2.8596		2.3384	2.7983	3.7542	4.1994	4.1020	3.7614	2.5209	3.6446
H10	2.1683	1.0901	2.1876	3.2193	2.9424	3.3443	3.6621	4.4738	2.3384		1.7615	2.3227	2.8903	3.9953	3.8980	3.8811	5.1958
H11	2.1671	1.0900	2.2097	3.1309	3.2164	2.5113	2.4138	3.7687	2.7983	1.7615		2.9818	2.3903	4.1377	3.2940	4.0069	4.2550
H12	3.1028	2.1781	1.0912	2.1591	2.7889	4.3033	4.9029	5.0396	3.7542	2.3227	2.9818		1.7649	2.3916	3.0354	3.7457	5.8475
H13	3.2563	2.2029	1.0910	2.1844	3.2616	3.8706	4.1875	4.6467	4.1994	2.8903	2.3903	1.7649		2.7476	2.3875	4.0932	5.2447
H14	3.2704	3.3606	2.1975	1.0924	2.1019	4.1032	5.0380	4.1677	4.1020	3.9953	4.1377	2.3916	2.7476		1.7748	2.5077	4.9818
H15	2.7072	2.9145	2.1719	1.1034	2.1442	2.8925	3.6614	2.9581	3.7614	3.8980	3.2940	3.0354	2.3875	1.7748		2.4252	3.5875
H16	2.0540	3.2576	3.2455	2.0701	1.0127	2.6472	3.8440	2.3258	2.5209	3.8811	4.0069	3.7457	4.0932	2.5077	2.4252		3.2684
H17	3.2051	4.3253	4.8883	4.1345	3.6576	1.8678	2.2790	0.9692	3.6446	5.1958	4.2550	5.8475	5.2447	4.9818	3.5875	3.2684

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.452	C1	C2	H10	110.219
C1	C2	H11	110.125	C1	N5	C4	105.436
C1	N5	H16	112.009	C1	C6	O7	125.514
C1	C6	O8	111.408	C2	C1	N5	103.940
C2	C1	C6	110.896	C2	C1	H9	111.629
C2	C3	C4	104.176	C2	C3	H12	110.395
C2	C3	H13	112.398	C3	C2	H10	111.223
C3	C2	H11	113.014	C3	C4	N5	102.155
C3	C4	H14	112.952	C3	C4	H15	110.230
C4	C3	H12	109.938	C4	C3	H13	111.973
C4	N5	H16	112.891	N5	C1	C6	115.235
N5	C1	H9	110.156	N5	C4	H14	110.452
N5	C4	H15	113.238	C6	C1	H9	105.150
C6	O8	H17	106.417	O7	C6	O8	123.072
H10	C2	H11	107.802	H12	C3	H13	107.949
H14	C4	H15	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.329
3	C	-0.314
4	C	-0.181
5	N	-0.561
6	C	0.572
7	O	-0.460
8	O	-0.588
9	H	0.201
10	H	0.174
11	H	0.197
12	H	0.174
13	H	0.165
14	H	0.168
15	H	0.141
16	H	0.330
17	H	0.426

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

	x	y	z	Total
	-0.053	-1.339	-0.435	1.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.417	5.835	-1.167
y	5.835	-48.602	2.602
z	-1.167	2.602	-46.626

Traceless
	x	y	z
x	2.197	5.835	-1.167
y	5.835	-2.580	2.602
z	-1.167	2.602	0.383

Polar
3z²-r²	0.766
x²-y²	3.185
xy	5.835
xz	-1.167
yz	2.602

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

	x	y	z
x	9.670	-0.010	0.130
y	-0.010	9.203	0.168
z	0.130	0.168	7.680

<r²> (average value of r²) Å²

<r²>	252.764
(<r²>)^1/2	15.899

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)