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	hartrees
Energy at 0K	-568.756983
Energy at 298.15K
HF Energy	-568.756983
Nuclear repulsion energy	204.287823

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'	3186	3186	0.63	137.47	0.20	0.33
2	A'	3149	3149	0.00	115.20	0.27	0.43
3	A'	3137	3137	3.12	111.86	0.44	0.61
4	A'	1468	1468	24.11	4.40	0.07	0.13
5	A'	1391	1391	20.37	36.28	0.18	0.30
6	A'	1313	1313	1.67	2.15	0.74	0.85
7	A'	1212	1212	11.73	2.93	0.27	0.42
8	A'	1122	1122	5.44	6.04	0.34	0.51
9	A'	1033	1033	5.80	15.00	0.13	0.22
10	A'	861	861	2.29	6.98	0.07	0.13
11	A'	844	844	50.61	16.89	0.07	0.13
12	A'	735	735	0.04	2.81	0.73	0.85
13	A'	598	598	1.07	9.35	0.19	0.32
14	A"	871	871	1.31	0.20	0.75	0.86
15	A"	771	771	53.46	0.02	0.75	0.86
16	A"	703	703	15.78	0.08	0.75	0.86
17	A"	604	604	13.88	0.15	0.75	0.86
18	A"	466	466	0.04	0.46	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.189
C2	-1.207	-0.070
C3	1.223	-0.028
N4	-0.733	-1.288
C5	0.640	-1.269
H6	-2.266	0.179
H7	2.277	0.232
H8	1.187	-2.211

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7438	1.7251	2.5828	2.5399	2.4811	2.4693	3.6005
C2	1.7438		2.4306	1.3069	2.2025	1.0879	3.4967	3.2114
C3	1.7251	2.4306		2.3272	1.3716	3.4954	1.0850	2.1833
N4	2.5828	1.3069	2.3272		1.3736	2.1214	3.3720	2.1303
C5	2.5399	2.2025	1.3716	1.3736		3.2470	2.2209	1.0886
H6	2.4811	1.0879	3.4954	2.1214	3.2470		4.5430	4.1990
H7	2.4693	3.4967	1.0850	3.3720	2.2209	4.5430		2.6751
H8	3.6005	3.2114	2.1833	2.1303	1.0886	4.1990	2.6751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	114.945	S1	C2	H6	120.604
S1	C3	C5	109.687	S1	C3	H7	121.290
C2	S1	C3	88.963	C2	N4	C5	110.473
C3	C5	N4	115.932	C3	C5	H8	124.709
N4	C2	H6	124.452	N4	C5	H8	119.360
C5	C3	H7	129.023

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: PBEPBE/daug-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	0.218
2	C	-0.633
3	C	-0.557
4	N	-1.257
5	C	-0.249
6	H	1.021
7	H	0.548
8	H	0.908

	x	y	z	Total
	0.984	1.179	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	10.178	-0.008	0.000
y	-0.008	10.911	0.000
z	0.000	0.000	6.095

<r²>	106.981
(<r²>)^1/2	10.343

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)