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	hartrees
Energy at 0K	-179.580908
Energy at 298.15K
HF Energy	-179.580908
Nuclear repulsion energy	134.451495

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'	3509	3158	4.41	137.80	0.17	0.29
2	A'	3488	3139	0.08	78.82	0.26	0.41
3	A'	3476	3128	4.63	74.80	0.63	0.77
4	A'	1683	1515	29.29	4.24	0.43	0.60
5	A'	1609	1448	45.88	52.86	0.17	0.29
6	A'	1455	1309	3.78	6.23	0.59	0.74
7	A'	1368	1231	18.28	1.78	0.45	0.62
8	A'	1245	1120	6.89	10.00	0.64	0.78
9	A'	1120	1008	13.02	10.48	0.43	0.60
10	A'	959	863	13.17	0.98	0.57	0.73
11	A'	878	790	52.34	17.28	0.30	0.46
12	A'	750	675	2.26	8.14	0.74	0.85
13	A'	650	585	7.66	17.82	0.30	0.46
14	A"	1058	952	0.11	2.95	0.75	0.86
15	A"	931	838	43.80	1.16	0.75	0.86
16	A"	857	771	63.68	0.42	0.75	0.86
17	A"	670	603	32.94	5.21	0.75	0.86
18	A"	490	441	1.46	0.74	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.214
C2	-1.227	-0.085
C3	1.241	-0.063
N4	-0.743	-1.277
C5	0.658	-1.282
H6	-2.268	0.144
H7	2.279	0.174
H8	1.166	-2.219

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7873	1.7804	2.5994	2.5813	2.5081	2.5045	3.6259
C2	1.7873		2.4680	1.2862	2.2331	1.0659	3.5156	3.2068
C3	1.7804	2.4680		2.3257	1.3510	3.5150	1.0649	2.1575
N4	2.5994	1.2862	2.3257		1.4013	2.0842	3.3524	2.1294
C5	2.5813	2.2331	1.3510	1.4013		3.2552	2.1789	1.0662
H6	2.5081	1.0659	3.5150	2.0842	3.2552		4.5470	4.1690
H7	2.5045	3.5156	1.0649	3.3524	2.1789	4.5470		2.6396
H8	3.6259	3.2068	2.1575	2.1294	1.0662	4.1690	2.6396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.521	S1	C2	H6	120.958
S1	C3	C5	110.288	S1	C3	H7	121.278
C2	S1	C3	87.539	C2	N4	C5	112.319
C3	C5	N4	115.333	C3	C5	H8	125.987
N4	C2	H6	124.520	N4	C5	H8	118.680
C5	C3	H7	128.433

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/LANL2DZ

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	0.247
2	C	-0.319
3	C	-0.481
4	N	-0.158
5	C	-0.051
6	H	0.258
7	H	0.256
8	H	0.248

	x	y	z	Total
	1.167	0.843	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	7.831	-0.057	0.000
y	-0.057	8.544	0.000
z	0.000	0.000	2.565

<r²>	94.438
(<r²>)^1/2	9.718

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)