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	hartrees
Energy at 0K	-567.385968
Energy at 298.15K
HF Energy	-567.385968
Nuclear repulsion energy	207.231046

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'	3414	3095	2.57	113.33	0.19	0.32
2	A'	3375	3059	4.73	97.58	0.36	0.52
3	A'	3369	3053	2.46	85.22	0.37	0.54
4	A'	1703	1544	35.09	2.55	0.11	0.20
5	A'	1570	1423	25.63	51.58	0.11	0.20
6	A'	1480	1341	10.60	7.88	0.51	0.68
7	A'	1387	1258	14.09	3.58	0.10	0.18
8	A'	1234	1119	5.85	8.25	0.61	0.76
9	A'	1146	1038	12.41	11.96	0.26	0.42
10	A'	965	875	16.39	0.41	0.07	0.13
11	A'	921	835	42.14	10.69	0.12	0.22
12	A'	815	739	1.33	4.44	0.75	0.86
13	A'	665	603	0.96	7.88	0.33	0.50
14	A"	1054	955	0.02	1.11	0.75	0.86
15	A"	953	863	28.78	0.11	0.75	0.86
16	A"	831	753	38.19	0.00	0.75	0.86
17	A"	664	601	25.21	0.71	0.75	0.86
18	A"	507	459	0.30	0.20	0.75	0.86

Atom	x (Å)	y (Å)
S1	0.000	1.171
C2	-1.188	-0.065
C3	1.214	-0.041
N4	-0.736	-1.255
C5	0.636	-1.250
H6	-2.234	0.170
H7	2.256	0.193
H8	1.159	-2.183

	S1	C2	C3	N4	C5	H6	H7	H8
S1		1.7147	1.7153	2.5353	2.5029	2.4476	2.4584	3.5490
C2	1.7147		2.4028	1.2733	2.1753	1.0713	3.4538	3.1620
C3	1.7153	2.4028		2.2973	1.3403	3.4542	1.0674	2.1435
N4	2.5353	1.2733	2.2973		1.3717	2.0676	3.3237	2.1099
C5	2.5029	2.1753	1.3403	1.3717		3.2016	2.1694	1.0702
H6	2.4476	1.0713	3.4542	2.0676	3.2016		4.4893	4.1291
H7	2.4584	3.4538	1.0674	3.3237	2.1694	4.4893		2.6177
H8	3.5490	3.1620	2.1435	2.1099	1.0702	4.1291	2.6177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	N4	115.299	S1	C2	H6	121.192
S1	C3	C5	109.381	S1	C3	H7	122.396
C2	S1	C3	88.938	C2	N4	C5	110.600
C3	C5	N4	115.782	C3	C5	H8	125.183
N4	C2	H6	123.509	N4	C5	H8	119.035
C5	C3	H7	128.223

All results from a given calculation for C₃H₃NS (Thiazole)

using model chemistry: HF/Def2TZVPP

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	0.118
2	C	0.085
3	C	-0.102
4	N	-0.379
5	C	0.004
6	H	0.088
7	H	0.101
8	H	0.086

	x	y	z	Total
	0.946	1.153	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	8.513	-0.048	0.000
y	-0.048	9.339	0.000
z	0.000	0.000	5.049

<r²>	104.616
(<r²>)^1/2	10.228

All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NS (Thiazole)