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	hartrees
Energy at 0K	-117.960447
Energy at 298.15K
HF Energy	-117.960447
Nuclear repulsion energy	70.808046

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'	3206	3206	19.49	70.06	0.60	0.75
2	A'	3126	3126	5.99	181.03	0.12	0.21
3	A'	3118	3118	30.63	16.75	0.39	0.57
4	A'	3091	3091	10.54	90.22	0.67	0.80
5	A'	3010	3010	26.80	216.77	0.03	0.05
6	A'	1703	1703	15.56	36.26	0.04	0.07
7	A'	1502	1502	13.90	5.07	0.53	0.69
8	A'	1456	1456	1.15	20.84	0.38	0.55
9	A'	1411	1411	1.32	2.30	0.68	0.81
10	A'	1330	1330	0.07	21.37	0.26	0.42
11	A'	1192	1192	0.26	0.98	0.73	0.84
12	A'	941	941	3.22	0.20	0.74	0.85
13	A'	924	924	2.87	7.18	0.04	0.08
14	A'	410	410	1.04	2.04	0.34	0.50
15	A"	3055	3055	19.84	89.10	0.75	0.86
16	A"	1488	1488	6.08	4.45	0.75	0.86
17	A"	1072	1072	4.56	0.80	0.75	0.86
18	A"	1031	1031	11.83	0.51	0.75	0.86
19	A"	944	944	43.92	2.69	0.75	0.86
20	A"	587	587	12.15	1.17	0.75	0.86
21	A"	208	208	0.49	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.136	-0.502	0.000
C2	0.000	0.474	0.000
C3	1.289	0.147	0.000
H4	1.610	-0.890	0.000
H5	2.067	0.901	0.000
H6	-0.273	1.528	0.000
H7	-0.774	-1.532	0.000
H8	-1.774	-0.360	0.878
H9	-1.774	-0.360	-0.878

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4977	2.5098	2.7733	3.4961	2.2052	1.0915	1.0947	1.0947
C2	1.4977		1.3298	2.1107	2.1102	1.0879	2.1506	2.1482	2.1482
C3	2.5098	1.3298		1.0855	1.0835	2.0847	2.6597	3.2262	3.2262
H4	2.7733	2.1107	1.0855		1.8483	3.0646	2.4694	3.5362	3.5362
H5	3.4961	2.1102	1.0835	1.8483		2.4220	3.7403	4.1366	4.1366
H6	2.2052	1.0879	2.0847	3.0646	2.4220		3.1003	2.5667	2.5667
H7	1.0915	2.1506	2.6597	2.4694	3.7403	3.1003		1.7729	1.7729
H8	1.0947	2.1482	3.2262	3.5362	4.1366	2.5667	1.7729		1.7561
H9	1.0947	2.1482	3.2262	3.5362	4.1366	2.5667	1.7729	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.047	C1	C2	H6	116.154
C2	C1	H7	111.350	C2	C1	H8	110.962
C2	C1	H9	110.962	C2	C3	H4	121.493
C2	C3	H5	121.612	C3	C2	H6	118.799
H4	C3	H5	116.896	H7	C1	H8	108.368
H7	C1	H9	108.368	H8	C1	H9	106.661

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: TPSSh/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	C	0.413
2	C	0.155
3	C	-1.494
4	H	0.242
5	H	0.148
6	H	0.265
7	H	0.170
8	H	0.051
9	H	0.051

	x	y	z	Total
	-0.409	-0.054	0.000	0.412
CHELPG
AIM
ESP

	x	y	z
x	7.745	0.106	0.000
y	0.106	5.614	0.000
z	0.000	0.000	4.799

<r²>	55.147
(<r²>)^1/2	7.426

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)