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	hartrees
Energy at 0K	-117.746247
Energy at 298.15K
HF Energy	-117.618571
Nuclear repulsion energy	70.654784

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'	3273	3107	21.06	61.40	0.63	0.78
2	A'	3191	3029	4.27	144.78	0.13	0.23
3	A'	3181	3020	33.00	12.30	0.73	0.84
4	A'	3154	2994	10.86	80.11	0.73	0.84
5	A'	3068	2912	24.26	135.64	0.03	0.05
6	A'	1741	1652	7.98	8.08	0.08	0.14
7	A'	1545	1466	9.97	16.70	0.71	0.83
8	A'	1491	1415	1.00	23.20	0.55	0.71
9	A'	1454	1380	0.95	6.83	0.74	0.85
10	A'	1350	1282	0.27	17.41	0.46	0.63
11	A'	1217	1156	0.29	3.71	0.75	0.86
12	A'	967	918	4.01	0.47	0.50	0.66
13	A'	945	897	1.38	5.38	0.22	0.36
14	A'	428	407	0.86	1.17	0.40	0.57
15	A"	3125	2966	24.99	92.58	0.75	0.86
16	A"	1531	1453	6.07	17.13	0.75	0.86
17	A"	1096	1040	0.71	0.41	0.75	0.86
18	A"	1041	988	12.14	0.38	0.75	0.86
19	A"	936	889	39.07	0.33	0.75	0.86
20	A"	592	562	9.87	13.33	0.75	0.86
21	A"	208	197	0.41	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.139	-0.499	0.000
C2	0.000	0.477	0.000
C3	1.292	0.143	0.000
H4	1.610	-0.896	0.000
H5	2.076	0.893	0.000
H6	-0.271	1.532	0.000
H7	-0.777	-1.531	0.000
H8	-1.778	-0.361	0.880
H9	-1.778	-0.361	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5006	2.5151	2.7782	3.5036	2.2092	1.0932	1.0957	1.0957
C2	1.5006		1.3350	2.1163	2.1170	1.0889	2.1530	2.1537	2.1537
C3	2.5151	1.3350		1.0863	1.0845	2.0913	2.6612	3.2335	3.2335
H4	2.7782	2.1163	1.0863		1.8482	3.0714	2.4701	3.5412	3.5412
H5	3.5036	2.1170	1.0845	1.8482		2.4321	3.7430	4.1471	4.1471
H6	2.2092	1.0889	2.0913	3.0714	2.4321		3.1042	2.5751	2.5751
H7	1.0932	2.1530	2.6612	2.4701	3.7430	3.1042		1.7728	1.7728
H8	1.0957	2.1537	3.2335	3.5412	4.1471	2.5751	1.7728		1.7595
H9	1.0957	2.1537	3.2335	3.5412	4.1471	2.5751	1.7728	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.889	C1	C2	H6	116.201
C2	C1	H7	111.231	C2	C1	H8	111.143
C2	C1	H9	111.143	C2	C3	H4	121.528
C2	C3	H5	121.739	C3	C2	H6	118.910
H4	C3	H5	116.733	H7	C1	H8	108.169
H7	C1	H9	108.169	H8	C1	H9	106.810

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B2PLYP/6-31G*

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	-0.498
2	C	-0.063
3	C	-0.346
4	H	0.142
5	H	0.146
6	H	0.139
7	H	0.158
8	H	0.161
9	H	0.161

	x	y	z	Total
	-0.323	-0.010	0.000	0.323
CHELPG
AIM
ESP

	x	y	z
x	6.461	-0.083	-0.002
y	-0.083	4.478	0.000
z	-0.002	0.000	2.778

<r²>	55.126
(<r²>)^1/2	7.425

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)