CCCBDB calculation results Page

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

Energy calculated at B1B95/STO-3G

	hartrees
Energy at 0K	-395.861092
Energy at 298.15K	-395.873020
HF Energy	-395.861092
Nuclear repulsion energy	390.997831

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3336	10.68
2	A	3613	3190	0.66
3	A	3517	3106	0.40
4	A	3508	3098	0.45
5	A	3461	3056	3.54
6	A	3402	3004	1.11
7	A	3394	2997	0.75
8	A	3378	2983	1.43
9	A	3323	2934	11.56
10	A	1925	1700	59.30
11	A	1683	1486	2.00
12	A	1672	1476	2.66
13	A	1660	1466	0.80
14	A	1568	1385	6.19
15	A	1496	1321	7.70
16	A	1481	1308	13.99
17	A	1465	1294	10.10
18	A	1443	1274	0.86
19	A	1403	1239	5.20
20	A	1377	1216	9.79
21	A	1353	1194	3.20
22	A	1325	1170	4.11
23	A	1263	1115	6.06
24	A	1241	1096	20.68
25	A	1222	1079	112.89
26	A	1191	1051	3.17
27	A	1168	1032	0.92
28	A	1105	976	13.58
29	A	1045	923	2.68
30	A	1007	889	4.00
31	A	996	879	0.58
32	A	967	854	30.85
33	A	882	779	3.19
34	A	819	723	2.29
35	A	754	665	10.50
36	A	648	572	36.50
37	A	619	547	55.14
38	A	583	515	23.19
39	A	518	457	9.07
40	A	453	400	21.68
41	A	341	301	2.51
42	A	231	204	2.07
43	A	177	156	0.55
44	A	69	61	0.61
45	A	53	47	0.46

Unscaled Zero Point Vibrational Energy (zpe) 34287.0 cm^-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 30275.4 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/STO-3G

A	B	C
0.11399	0.05587	0.04527

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

Geometric Data calculated at B1B95/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	0.138	0.822
C2	0.927	1.261	0.353
C3	2.028	0.529	-0.476
C4	1.525	-0.932	-0.592
N5	0.755	-1.101	0.666
C6	-1.391	0.182	0.000
O7	-1.960	1.205	-0.429
O8	-1.887	-1.116	-0.150
H9	-0.336	0.271	1.884
H10	1.364	1.770	1.222
H11	0.380	2.010	-0.239
H12	2.985	0.554	0.063
H13	2.182	0.990	-1.461
H14	2.344	-1.670	-0.651
H15	0.904	-1.044	-1.508
H16	0.153	-1.960	0.667
H17	-2.763	-0.995	-0.650

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5560	2.4749	2.3671	1.4816	1.5791	2.5253	2.4320	1.1098	2.1919	2.1934	3.1493	3.2999	3.3373	2.7789	2.1126	3.2935
C2	1.5560		1.5602	2.4620	2.3886	2.5806	2.9911	3.7170	2.2179	1.0983	1.1003	2.1957	2.2226	3.4070	2.9621	3.3269	4.4394
C3	2.4749	1.5602		1.5504	2.3627	3.4693	4.0450	4.2588	3.3498	2.2048	2.2281	1.0986	1.0989	2.2288	2.1916	3.3187	5.0306
C4	2.3671	2.4620	1.5504		1.4851	3.1770	4.0911	3.4447	3.3227	3.2590	3.1772	2.1845	2.2097	1.1041	1.1118	2.1261	4.2882
N5	1.4816	2.3886	2.3627	1.4851		2.5869	3.7262	2.7643	2.1336	2.9870	3.2619	2.8420	3.3068	2.1417	2.1805	1.0485	3.7570
C6	1.5791	2.5806	3.4693	3.1770	2.5869		1.2468	1.3974	2.1611	3.4068	2.5571	4.3923	3.9440	4.2196	3.0075	2.7230	1.9211
O7	2.5253	2.9911	4.0450	4.0911	3.7262	1.2468		2.3388	2.9768	3.7544	2.4824	5.0119	4.2742	5.1807	3.7978	3.9598	2.3526
O8	2.4320	3.7170	4.2588	3.4447	2.7643	1.3974	2.3388		2.9093	4.5584	3.8629	5.1544	4.7655	4.2962	3.1048	2.3534	1.0162
H9	1.1098	2.2179	3.3498	3.3227	2.1336	2.1611	2.9768	2.9093		2.3615	2.8369	3.7978	4.2482	4.1684	3.8435	2.5876	3.7302
H10	2.1919	1.0983	2.2048	3.2590	2.9870	3.4068	3.7544	4.5584	2.3615		1.7778	2.3342	2.9114	4.0378	3.9474	3.9606	5.3090
H11	2.1934	1.1003	2.2281	3.1772	3.2619	2.5571	2.4824	3.8629	2.8369	1.7778		2.9996	2.4044	4.1919	3.3484	4.0785	4.3685
H12	3.1493	2.1957	1.0986	2.1845	2.8420	4.3923	5.0119	5.1544	3.7978	2.3342	2.9996		1.7772	2.4222	3.0580	3.8343	5.9956
H13	3.2999	2.2226	1.0989	2.2097	3.3068	3.9440	4.2742	4.7655	4.2482	2.9114	2.4044	1.7772		2.7852	2.4021	4.1646	5.3900
H14	3.3373	3.4070	2.2288	1.1041	2.1417	4.2196	5.1807	4.2962	4.1684	4.0378	4.1919	2.4222	2.7852		1.7889	2.5731	5.1513
H15	2.7789	2.9621	2.1916	1.1118	2.1805	3.0075	3.7978	3.1048	3.8435	3.9474	3.3484	3.0580	2.4021	1.7889		2.4766	3.7665
H16	2.1126	3.3269	3.3187	2.1261	1.0485	2.7230	3.9598	2.3534	2.5876	3.9606	4.0785	3.8343	4.1646	2.5731	2.4766		3.3416
H17	3.2935	4.4394	5.0306	4.2882	3.7570	1.9211	2.3526	1.0162	3.7302	5.3090	4.3685	5.9956	5.3900	5.1513	3.7665	3.3416

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	105.161	C1	C2	H10	110.146
C1	C2	H11	110.144	C1	N5	C4	105.862
C1	N5	H16	112.096	C1	C6	O7	126.259
C1	C6	O8	109.434	C2	C1	N5	103.666
C2	C1	C6	110.799	C2	C1	H9	111.506
C2	C3	C4	104.651	C2	C3	H12	110.134
C2	C3	H13	112.249	C3	C2	H10	110.866
C3	C2	H11	112.600	C3	C4	N5	102.199
C3	C4	H14	113.128	C3	C4	H15	109.717
C4	C3	H12	109.936	C4	C3	H13	111.909
C4	N5	H16	112.981	N5	C1	C6	115.351
N5	C1	H9	110.017	N5	C4	H14	110.763
N5	C4	H15	113.429	C6	C1	H9	105.641
C6	O8	H17	104.383	O7	C6	O8	124.285
H10	C2	H11	107.924	H12	C3	H13	107.952
H14	C4	H15	107.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.013
2	C	-0.145
3	C	-0.141
4	C	-0.075
5	N	-0.306
6	C	0.203
7	O	-0.225
8	O	-0.240
9	H	0.090
10	H	0.082
11	H	0.087
12	H	0.082
13	H	0.078
14	H	0.082
15	H	0.062
16	H	0.169
17	H	0.210

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

	x	y	z	Total
	-0.755	-0.321	-0.975	1.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.069	4.078	-0.824
y	4.078	-46.948	3.640
z	-0.824	3.640	-43.860

Traceless
	x	y	z
x	4.335	4.078	-0.824
y	4.078	-4.483	3.640
z	-0.824	3.640	0.148

Polar
3z²-r²	0.296
x²-y²	5.879
xy	4.078
xz	-0.824
yz	3.640

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

	x	y	z
x	5.938	0.173	0.307
y	0.173	5.458	0.028
z	0.307	0.028	4.235

<r²> (average value of r²) Å²

<r²>	261.423
(<r²>)^1/2	16.169

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: B1B95/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)