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	hartrees
Energy at 0K	-568.753403
Energy at 298.15K
HF Energy	-568.753403
Nuclear repulsion energy	204.278495

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'	3188	3166	0.80	134.11	0.23	0.38
2	A'	3150	3128	0.11	119.09	0.28	0.44
3	A'	3138	3116	4.05	116.36	0.44	0.61
4	A'	1470	1460	23.06	2.00	0.07	0.14
5	A'	1394	1385	19.84	27.31	0.20	0.34
6	A'	1314	1305	1.97	2.04	0.68	0.81
7	A'	1214	1205	11.96	2.15	0.42	0.59
8	A'	1124	1117	5.23	6.44	0.55	0.71
9	A'	1034	1027	6.17	12.64	0.18	0.31
10	A'	862	856	2.32	6.59	0.14	0.25
11	A'	844	838	52.07	9.83	0.12	0.21
12	A'	736	731	0.03	4.78	0.73	0.84
13	A'	598	594	1.00	10.06	0.30	0.46
14	A"	868	862	1.02	0.71	0.75	0.86
15	A"	768	763	51.29	0.07	0.75	0.86
16	A"	701	696	14.62	0.68	0.75	0.86
17	A"	604	600	14.11	0.40	0.75	0.86
18	A"	466	463	0.03	0.16	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.206	-0.071
C3	1.223	-0.028
N4	-0.734	-1.289
C5	0.640	-1.269
H6	-2.266	0.178
H7	2.276	0.232
H8	1.187	-2.210

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7444	1.7250	2.5845	2.5398	2.4809	2.4693	3.6003
C2	1.7444		2.4297	1.3067	2.2008	1.0880	3.4959	3.2100
C3	1.7250	2.4297		2.3280	1.3714	3.4945	1.0850	2.1827
N4	2.5845	1.3067	2.3280		1.3736	2.1211	3.3726	2.1301
C5	2.5398	2.2008	1.3714	1.3736		3.2456	2.2207	1.0887
H6	2.4809	1.0880	3.4945	2.1211	3.2456		4.5422	4.1980
H7	2.4693	3.4959	1.0850	3.3726	2.2207	4.5422		2.6741
H8	3.6003	3.2100	2.1827	2.1301	1.0887	4.1980	2.6741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.034	S1	C2	H6	120.530
S1	C3	C5	109.688	S1	C3	H7	121.293
C2	S1	C3	88.903	C2	N4	C5	110.364
C3	C5	N4	116.010	C3	C5	H8	124.658
N4	C2	H6	124.436	N4	C5	H8	119.331
C5	C3	H7	129.019

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.087
2	C	-0.069
3	C	-0.163
4	N	-0.144
5	C	-0.069
6	H	0.124
7	H	0.117
8	H	0.116

	x	y	z	Total
	0.929	1.109	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	9.367	-0.106	0.000
y	-0.106	10.007	0.000
z	0.000	0.000	4.668

<r²>	106.757
(<r²>)^1/2	10.332

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)