CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	no

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-308.575048
Energy at 298.15K	-308.586612
HF Energy	-308.575048
Nuclear repulsion energy	245.239488

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3897	3721	0.00
2	A_g	3054	2916	0.00
3	A_g	3004	2868	0.00
4	A_g	1526	1457	0.00
5	A_g	1495	1427	0.00
6	A_g	1460	1394	0.00
7	A_g	1384	1321	0.00
8	A_g	1263	1206	0.00
9	A_g	1104	1054	0.00
10	A_g	1075	1026	0.00
11	A_g	1048	1001	0.00
12	A_g	362	346	0.00
13	A_g	341	326	0.00
14	A_u	3119	2978	74.15
15	A_u	3040	2902	80.81
16	A_u	1327	1267	2.84
17	A_u	1220	1165	2.53
18	A_u	944	902	1.85
19	A_u	756	722	0.60
20	A_u	265	253	269.90
21	A_u	89	85	17.50
22	A_u	82	78	7.39
23	B_g	3096	2956	0.00
24	B_g	3041	2903	0.00
25	B_g	1315	1256	0.00
26	B_g	1291	1233	0.00
27	B_g	1177	1124	0.00
28	B_g	815	778	0.00
29	B_g	262	250	0.00
30	B_g	151	144	0.00
31	B_u	3897	3721	66.84
32	B_u	3062	2923	67.32
33	B_u	3003	2868	114.40
34	B_u	1529	1460	8.38
35	B_u	1503	1435	4.26
36	B_u	1457	1391	19.22
37	B_u	1301	1242	81.91
38	B_u	1204	1149	33.59
39	B_u	1100	1050	231.99
40	B_u	1009	963	1.35
41	B_u	526	502	42.07
42	B_u	140	133	7.20

Unscaled Zero Point Vibrational Energy (zpe) 31365.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 29947.7 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 HSEh1PBE/6-31+G**

A	B	C
0.57723	0.03842	0.03702

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.474	2.683	0.000
O2	-1.474	-2.683	0.000
C3	1.474	1.254	0.000
C4	-1.474	-1.254	0.000
C5	0.038	0.768	0.000
C6	-0.038	-0.768	0.000
H7	2.385	2.996	0.000
H8	-2.385	-2.996	0.000
H9	-0.462	1.171	0.887
H10	-0.462	1.171	-0.887
H11	0.462	-1.171	0.887
H12	0.462	-1.171	-0.887
H13	-1.985	-0.865	-0.892
H14	-1.985	-0.865	0.892
H15	1.985	0.865	-0.892
H16	1.985	0.865	0.892

Atom - Atom Distances (Å)

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1237	1.4296	4.9191	2.3945	3.7680	0.9630	6.8671	2.6120	2.6120	4.0832	4.0832	5.0356	5.0356	2.0889	2.0889
O2	6.1237		4.9191	1.4296	3.7680	2.3945	6.8671	0.9630	4.0832	4.0832	2.6120	2.6120	2.0889	2.0889	5.0356	5.0356
C3	1.4296	4.9191		3.8709	1.5164	2.5246	1.9662	5.7411	2.1315	2.1315	2.7738	2.7738	4.1540	4.1540	1.0990	1.0990
C4	4.9191	1.4296	3.8709		2.5246	1.5164	5.7411	1.9662	2.7738	2.7738	2.1315	2.1315	1.0990	1.0990	4.1540	4.1540
C5	2.3945	3.7680	1.5164	2.5246		1.5371	3.2367	4.4766	1.0955	1.0955	2.1741	2.1741	2.7487	2.7487	2.1441	2.1441
C6	3.7680	2.3945	2.5246	1.5164	1.5371		4.4766	3.2367	2.1741	2.1741	1.0955	1.0955	2.1441	2.1441	2.7487	2.7487
H7	0.9630	6.8671	1.9662	5.7411	3.2367	4.4766		7.6596	3.4962	3.4962	4.6751	4.6751	5.8998	5.8998	2.3449	2.3449
H8	6.8671	0.9630	5.7411	1.9662	4.4766	3.2367	7.6596		4.6751	4.6751	3.4962	3.4962	2.3449	2.3449	5.8998	5.8998
H9	2.6120	4.0832	2.1315	2.7738	1.0955	2.1741	3.4962	4.6751		1.7741	2.5186	3.0807	3.1036	2.5432	3.0412	2.4666
H10	2.6120	4.0832	2.1315	2.7738	1.0955	2.1741	3.4962	4.6751	1.7741		3.0807	2.5186	2.5432	3.1036	2.4666	3.0412
H11	4.0832	2.6120	2.7738	2.1315	2.1741	1.0955	4.6751	3.4962	2.5186	3.0807		1.7741	3.0412	2.4666	3.1036	2.5432
H12	4.0832	2.6120	2.7738	2.1315	2.1741	1.0955	4.6751	3.4962	3.0807	2.5186	1.7741		2.4666	3.0412	2.5432	3.1036
H13	5.0356	2.0889	4.1540	1.0990	2.7487	2.1441	5.8998	2.3449	3.1036	2.5432	3.0412	2.4666		1.7837	4.3314	4.6843
H14	5.0356	2.0889	4.1540	1.0990	2.7487	2.1441	5.8998	2.3449	2.5432	3.1036	2.4666	3.0412	1.7837		4.6843	4.3314
H15	2.0889	5.0356	1.0990	4.1540	2.1441	2.7487	2.3449	5.8998	3.0412	2.4666	3.1036	2.5432	4.3314	4.6843		1.7837
H16	2.0889	5.0356	1.0990	4.1540	2.1441	2.7487	2.3449	5.8998	2.4666	3.0412	2.5432	3.1036	4.6843	4.3314	1.7837

picture of 1,4-Butanediol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.704	O1	C3	H15	110.724
O1	C3	H16	110.724	O2	C4	C6	108.704
O2	C4	H13	110.724	O2	C4	H14	110.724
C3	O1	H7	108.968	C3	C5	C6	111.543
C3	C5	H9	108.311	C3	C5	H10	108.311
C4	O2	H8	108.968	C4	C6	C5	111.543
C4	C6	H11	108.311	C4	C6	H12	108.311
C5	C3	H15	109.088	C5	C3	H16	109.088
C5	C6	H11	110.219	C5	C6	H12	110.219
C6	C4	H13	109.088	C6	C4	H14	109.088
C6	C5	H9	110.219	C6	C5	H10	110.219
H9	C5	H10	108.142	H11	C6	H12	108.142
H13	C4	H14	108.482	H15	C3	H16	108.482

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.531
2	O	-0.531
3	C	-0.132
4	C	-0.132
5	C	-0.321
6	C	-0.321
7	H	0.354
8	H	0.354
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.142

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.476	6.840	0.000
y	6.840	-46.524	0.000
z	0.000	0.000	-38.861

Traceless
	x	y	z
x	16.217	6.840	0.000
y	6.840	-13.856	0.000
z	0.000	0.000	-2.361

Polar
3z²-r²	-4.723
x²-y²	20.049
xy	6.840
xz	0.000
yz	0.000

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

	x	y	z
x	8.699	0.942	0.000
y	0.942	9.301	0.000
z	0.000	0.000	7.321

<r²> (average value of r²) Å²

<r²>	284.366
(<r²>)^1/2	16.863

Conformer 2 ()

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-308.576853
Energy at 298.15K
HF Energy	-308.576853
Nuclear repulsion energy	265.667573

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3893	3717	47.59
2	A	3736	3567	253.88
3	A	3116	2975	45.66
4	A	3104	2964	28.23
5	A	3080	2940	32.95
6	A	3075	2936	79.74
7	A	3060	2922	20.08
8	A	3055	2917	9.16
9	A	3033	2896	44.66
10	A	3001	2865	69.85
11	A	1529	1460	2.89
12	A	1520	1451	2.36
13	A	1488	1421	14.55
14	A	1479	1412	26.70
15	A	1466	1400	31.89
16	A	1448	1383	10.55
17	A	1395	1332	0.39
18	A	1381	1319	5.23
19	A	1363	1301	4.78
20	A	1325	1265	13.96
21	A	1290	1232	6.45
22	A	1265	1208	44.69
23	A	1247	1191	3.29
24	A	1185	1131	7.71
25	A	1150	1098	33.49
26	A	1127	1076	49.03
27	A	1114	1064	16.05
28	A	1044	996	40.57
29	A	1012	966	63.82
30	A	952	909	2.74
31	A	907	866	1.26
32	A	812	775	0.59
33	A	786	750	0.46
34	A	553	528	36.37
35	A	541	517	48.78
36	A	448	428	3.15
37	A	369	352	130.79
38	A	344	329	3.45
39	A	238	227	2.08
40	A	186	178	8.66
41	A	184	175	17.96
42	A	60	57	14.83

Unscaled Zero Point Vibrational Energy (zpe) 31680.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 30248.9 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 HSEh1PBE/6-31+G**

A	B	C
0.15469	0.09710	0.07040

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.439	-0.015	0.519
C2	-0.733	1.248	0.052
C3	0.674	1.033	-0.522
C4	1.584	0.138	0.314
O5	-1.326	-1.024	-0.485
O6	1.409	-1.243	0.048
H7	-0.996	-0.366	1.465
H8	-2.495	0.212	0.716
H9	-0.682	1.925	0.915
H10	-1.359	1.751	-0.695
H11	0.609	0.604	-1.528
H12	1.146	2.016	-0.643
H13	1.417	0.354	1.384
H14	2.635	0.373	0.110
H15	-1.922	-1.753	-0.288
H16	0.466	-1.409	-0.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5199	2.5777	3.0339	1.4281	3.1373	1.1013	1.0983	2.1193	2.1447	2.9613	3.4867	3.0064	4.1128	1.9769	2.4444
C2	1.5199		1.5340	2.5825	2.4083	3.2848	2.1609	2.1494	1.0982	1.0973	2.1707	2.1458	2.6821	3.4801	3.2458	2.9194
C3	2.5777	1.5340		1.5264	2.8692	2.4588	2.9485	3.4998	2.1672	2.1629	1.0959	1.0974	2.1555	2.1640	3.8155	2.4849
C4	3.0339	2.5825	1.5264		3.2338	1.4165	2.8703	4.1001	2.9482	3.5052	2.1357	2.1529	1.1046	1.0960	4.0290	1.9568
O5	1.4281	2.4083	2.8692	3.2338		2.7953	2.0835	2.0823	3.3271	2.7837	2.7358	3.9219	3.5937	4.2423	0.9622	1.8694
O6	3.1373	3.2848	2.4588	1.4165	2.7953		2.9263	4.2201	3.8935	4.1450	2.5561	3.3415	2.0821	2.0290	3.3871	0.9722
H7	1.1013	2.1609	2.9485	2.8703	2.0835	2.9263		1.7725	2.3771	3.0462	3.5321	3.8350	2.5198	3.9459	2.4191	2.3922
H8	1.0983	2.1494	3.4998	4.1001	2.0823	4.2201	1.7725		2.5024	2.3772	3.8507	4.2851	3.9714	5.1687	2.2800	3.4767
H9	2.1193	1.0982	2.1672	2.9482	3.3271	3.8935	2.3771	2.5024		1.7549	3.0628	2.4033	2.6632	3.7496	4.0638	3.6737
H10	2.1447	1.0973	2.1629	3.5052	2.7837	4.1450	3.0462	2.3772	1.7549		2.4261	2.5201	3.7391	4.3015	3.5730	3.6954
H11	2.9613	2.1707	1.0959	2.1357	2.7358	2.5561	3.5321	3.8507	3.0628	2.4261		1.7516	3.0323	2.6157	3.6746	2.4635
H12	3.4867	2.1458	1.0974	2.1529	3.9219	3.3415	3.8350	4.2851	2.4033	2.5201	1.7516		2.6347	2.3414	4.8735	3.5320
H13	3.0064	2.6821	2.1555	1.1046	3.5937	2.0821	2.5198	3.9714	2.6632	3.7391	3.0323	2.6347		1.7627	4.2878	2.5027
H14	4.1128	3.4801	2.1640	1.0960	4.2423	2.0290	3.9459	5.1687	3.7496	4.3015	2.6157	2.3414	1.7627		5.0447	2.8169
H15	1.9769	3.2458	3.8155	4.0290	0.9622	3.3871	2.4191	2.2800	4.0638	3.5730	3.6746	4.8735	4.2878	5.0447		2.4185
H16	2.4444	2.9194	2.4849	1.9568	1.8694	0.9722	2.3922	3.4767	3.6737	3.6954	2.4635	3.5320	2.5027	2.8169	2.4185

picture of 1,4-Butanediol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	29.788	O1	C3	H15	28.453
O1	C3	H16	57.707	O2	C4	C6	106.794
O2	C4	H13	82.995	O2	C4	H14	138.511
C3	O1	H7	98.470	C3	C5	C6	51.431
C3	C5	H9	40.095	C3	C5	H10	44.960
C4	O2	H8	119.826	C4	C6	C5	94.612
C4	C6	H11	56.669	C4	C6	H12	25.603
C5	C3	H15	3.027	C5	C3	H16	40.068
C5	C6	H11	61.298	C5	C6	H12	78.895
C6	C4	H13	110.745	C6	C4	H14	107.027
C6	C5	H9	78.450	C6	C5	H10	95.970
H9	C5	H10	31.823	H11	C6	H12	31.073
H13	C4	H14	106.455	H15	C3	H16	38.289

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.166
2	C	-0.323
3	C	-0.300
4	C	-0.140
5	O	-0.592
6	O	-0.552
7	H	0.169
8	H	0.149
9	H	0.169
10	H	0.175
11	H	0.190
12	H	0.165
13	H	0.134
14	H	0.146
15	H	0.376
16	H	0.401

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

	x	y	z	Total
	-2.471	1.424	0.744	2.947
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.901	6.770	-2.274
y	6.770	-38.307	0.400
z	-2.274	0.400	-39.490

Traceless
	x	y	z
x	1.997	6.770	-2.274
y	6.770	-0.111	0.400
z	-2.274	0.400	-1.886

Polar
3z²-r²	-3.773
x²-y²	1.406
xy	6.770
xz	-2.274
yz	0.400

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

	x	y	z
x	9.007	0.163	-0.112
y	0.163	8.460	0.047
z	-0.112	0.047	7.723

<r²> (average value of r²) Å²

<r²>	178.993
(<r²>)^1/2	13.379

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

	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 C4H10O2 (1,4-Butanediol)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 ()

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)