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	hartrees
Energy at 0K	-565.894499
Energy at 298.15K
HF Energy	-565.894499
Nuclear repulsion energy	204.271113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3316	3185	2.69	123.46	0.16	0.28
2	A'	3288	3158	1.70	80.45	0.27	0.43
3	A'	3285	3155	1.15	81.59	0.68	0.81
4	A'	1501	1442	8.88	4.32	0.16	0.27
5	A'	1423	1367	17.11	19.66	0.23	0.38
6	A'	1355	1301	20.26	9.31	0.45	0.62
7	A'	1281	1231	6.16	2.86	0.62	0.77
8	A'	1167	1121	7.95	8.74	0.72	0.84
9	A'	1064	1022	2.92	6.87	0.27	0.43
10	A'	906	870	1.31	2.54	0.22	0.37
11	A'	878	843	64.11	8.67	0.24	0.39
12	A'	763	733	0.43	5.91	0.74	0.85
13	A'	641	615	3.08	11.86	0.36	0.53
14	A"	971	933	0.07	1.07	0.75	0.86
15	A"	853	820	65.61	0.49	0.75	0.86
16	A"	788	757	42.32	3.23	0.75	0.86
17	A"	643	617	15.62	1.23	0.75	0.86
18	A"	495	476	0.01	0.69	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.186
C2	-1.210	-0.063
C3	1.218	-0.028
N4	-0.739	-1.286
C5	0.653	-1.272
H6	-2.261	0.182
H7	2.268	0.219
H8	1.195	-2.204

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7392	1.7202	2.5809	2.5433	2.4737	2.4659	3.5952
C2	1.7392		2.4285	1.3108	2.2203	1.0792	3.4895	3.2198
C3	1.7202	2.4285		2.3271	1.3664	3.4855	1.0785	2.1768
N4	2.5809	1.3108	2.3271		1.3918	2.1149	3.3631	2.1406
C5	2.5433	2.2203	1.3664	1.3918		3.2561	2.1983	1.0788
H6	2.4737	1.0792	3.4855	2.1149	3.2561		4.5292	4.1996
H7	2.4659	3.4895	1.0785	3.3631	2.1983	4.5292		2.6508
H8	3.5952	3.2198	2.1768	2.1406	1.0788	4.1996	2.6508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.876	S1	C2	H6	120.932
S1	C3	C5	110.446	S1	C3	H7	121.856
C2	S1	C3	89.172	C2	N4	C5	110.443
C3	C5	N4	115.063	C3	C5	H8	125.387
N4	C2	H6	124.192	N4	C5	H8	119.550
C5	C3	H7	127.697

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBE1PBE/3-21G

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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Number	Element	Mulliken
1	S	0.421
2	C	-0.209
3	C	-0.527
4	N	-0.478
5	C	0.003
6	H	0.271
7	H	0.264
8	H	0.255

	x	y	z	Total
	1.049	1.247	0.000	1.629
CHELPG
AIM
ESP

	x	y	z
x	7.700	-0.203	0.000
y	-0.203	8.348	0.000
z	0.000	0.000	2.795

<r²>	106.728
(<r²>)^1/2	10.331

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)