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	hartrees
Energy at 0K	-155.643094
Energy at 298.15K
HF Energy	-155.519808
Nuclear repulsion energy	107.303988

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'	3336	3336	0.08	109.98	0.28	0.44
2	A'	3140	3140	21.77	85.27	0.73	0.85
3	A'	3101	3101	56.25	128.21	0.14	0.25
4	A'	3052	3052	28.61	163.69	0.01	0.02
5	A'	1845	1845	9.53	33.72	0.20	0.33
6	A'	1583	1583	6.33	17.04	0.41	0.58
7	A'	1549	1549	9.09	27.82	0.71	0.83
8	A'	1476	1476	0.43	17.66	0.59	0.74
9	A'	1214	1214	5.37	2.68	0.38	0.55
10	A'	1130	1130	9.51	1.06	0.32	0.48
11	A'	1105	1105	41.72	1.24	0.40	0.57
12	A'	992	992	0.07	9.73	0.47	0.64
13	A'	961	961	11.93	12.14	0.48	0.65
14	A'	658	658	0.22	16.42	0.61	0.76
15	A'	333	333	1.60	1.68	0.72	0.84
16	A"	3173	3173	60.43	88.94	0.75	0.86
17	A"	3115	3115	18.86	87.18	0.75	0.86
18	A"	1542	1542	8.97	22.35	0.75	0.86
19	A"	1152	1152	0.28	2.22	0.75	0.86
20	A"	1086	1086	1.85	3.77	0.75	0.86
21	A"	1017	1017	2.13	16.22	0.75	0.86
22	A"	724	724	40.23	1.26	0.75	0.86
23	A"	292	292	13.16	1.59	0.75	0.86
24	A"	145	145	0.49	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.182	0.000
C2	-0.094	-1.349	0.000
C3	1.149	-0.451	0.000
C4	-0.792	1.433	0.000
H5	-0.384	-1.871	0.912
H6	-0.384	-1.871	-0.912
H7	2.224	-0.426	0.000
H8	-0.144	2.315	0.000
H9	-1.443	1.482	-0.882
H10	-1.443	1.482	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5337	1.3112	1.4804	2.2794	2.2794	2.3053	2.1378	2.1326	2.1326
C2	1.5337		1.5335	2.8677	1.0903	1.0903	2.4947	3.6641	3.2570	3.2570
C3	1.3112	1.5335		2.7042	2.2802	2.2802	1.0753	3.0526	3.3504	3.3504
C4	1.4804	2.8677	2.7042		3.4519	3.4519	3.5426	1.0948	1.0969	1.0969
H5	2.2794	1.0903	2.2802	3.4519		1.8239	3.1175	4.2913	3.9475	3.5164
H6	2.2794	1.0903	2.2802	3.4519	1.8239		3.1175	4.2913	3.5164	3.9475
H7	2.3053	2.4947	1.0753	3.5426	3.1175	3.1175		3.6221	4.2259	4.2259
H8	2.1378	3.6641	3.0526	1.0948	4.2913	4.2913	3.6221		1.7771	1.7771
H9	2.1326	3.2570	3.3504	1.0969	3.9475	3.5164	4.2259	1.7771		1.7640
H10	2.1326	3.2570	3.3504	1.0969	3.5164	3.9475	4.2259	1.7771	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	50.618	H1	C2	C6	119.654
C2	C3	C6	24.529	C2	C3	C10	73.206
C2	C6	C3	35.727	C2	C6	H4	49.580
C2	C6	H5	33.234	C3	C2	C6	119.744
C3	C6	H4	51.489	C3	C6	H5	66.425
C3	C10	H7	9.516	C3	C10	H8	64.829
C3	C10	H9	74.737	H4	C6	H5	74.681
C6	C3	C10	86.842	H7	C10	H8	58.281
H7	C10	H9	77.953	H8	C10	H9	60.245

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

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	0.053
2	C	-0.313
3	C	-0.145
4	C	-0.478
5	H	0.125
6	H	0.125
7	H	0.154
8	H	0.156
9	H	0.161
10	H	0.161

	x	y	z	Total
	-0.126	0.863	0.000	0.872
CHELPG
AIM
ESP

	x	y	z
x	6.326	-0.399	-0.002
y	-0.399	6.721	-0.001
z	-0.002	-0.001	4.058

<r²>	81.498
(<r²>)^1/2	9.028

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)