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	hartrees
Energy at 0K	-155.858544
Energy at 298.15K
HF Energy	-155.858544
Nuclear repulsion energy	107.556267

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'	3210	3210	1.56	143.92	0.30	0.47
2	A'	3059	3059	23.99	94.52	0.71	0.83
3	A'	2965	2965	28.62	354.98	0.01	0.02
4	A'	2959	2959	114.26	119.83	0.26	0.42
5	A'	1824	1824	15.64	84.14	0.12	0.21
6	A'	1483	1483	7.03	10.92	0.31	0.48
7	A'	1428	1428	9.91	12.50	0.47	0.64
8	A'	1354	1354	0.19	10.16	0.48	0.64
9	A'	1166	1166	1.31	9.57	0.41	0.58
10	A'	1051	1051	8.33	6.75	0.13	0.24
11	A'	1026	1026	25.25	1.30	0.46	0.63
12	A'	959	959	6.81	7.57	0.19	0.32
13	A'	910	910	13.10	4.26	0.47	0.64
14	A'	669	669	0.71	15.21	0.57	0.73
15	A'	311	311	1.68	2.04	0.75	0.86
16	A"	3027	3027	3.02	94.40	0.75	0.86
17	A"	3022	3022	83.83	146.19	0.75	0.86
18	A"	1423	1423	7.29	5.88	0.75	0.86
19	A"	1088	1088	1.53	0.49	0.75	0.86
20	A"	1010	1010	0.00	1.65	0.75	0.86
21	A"	955	955	2.16	0.76	0.75	0.86
22	A"	658	658	32.34	1.63	0.75	0.86
23	A"	273	273	12.99	0.18	0.75	0.86
24	A"	165	165	0.33	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.181	0.000
C2	-0.053	-1.332	0.000
C3	1.160	-0.423	0.000
C4	-0.835	1.403	0.000
H5	-0.337	-1.869	0.922
H6	-0.337	-1.869	-0.922
H7	2.247	-0.382	0.000
H8	-0.216	2.314	0.000
H9	-1.494	1.418	-0.887
H10	-1.494	1.418	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5143	1.3081	1.4798	2.2726	2.2726	2.3165	2.1442	2.1322	2.1322
C2	1.5143		1.5158	2.8445	1.1034	1.1034	2.4890	3.6503	3.2286	3.2286
C3	1.3081	1.5158		2.7048	2.2755	2.2755	1.0879	3.0643	3.3493	3.3493
C4	1.4798	2.8445	2.7048		3.4352	3.4352	3.5616	1.1020	1.1046	1.1046
H5	2.2726	1.1034	2.2755	3.4352		1.8432	3.1203	4.2852	3.9256	3.4844
H6	2.2726	1.1034	2.2755	3.4352	1.8432		3.1203	4.2852	3.4844	3.9256
H7	2.3165	2.4890	1.0879	3.5616	3.1203	3.1203		3.6520	4.2447	4.2447
H8	2.1442	3.6503	3.0643	1.1020	4.2852	4.2852	3.6520		1.7950	1.7950
H9	2.1322	3.2286	3.3493	1.1046	3.9256	3.4844	4.2447	1.7950		1.7738
H10	2.1322	3.2286	3.3493	1.1046	3.4844	3.9256	4.2447	1.7950	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.152	H1	C2	C6	119.670
C2	C3	C6	24.883	C2	C3	C10	72.270
C2	C6	C3	35.312	C2	C6	H4	49.467
C2	C6	H5	33.361	C3	C2	C6	119.806
C3	C6	H4	51.825	C3	C6	H5	66.109
C3	C10	H7	9.403	C3	C10	H8	65.166
C3	C10	H9	74.645	H4	C6	H5	74.438
C6	C3	C10	86.294	H7	C10	H8	58.763
H7	C10	H9	77.939	H8	C10	H9	60.390

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.167
2	C	0.898
3	C	0.550
4	C	0.280
5	H	-0.467
6	H	-0.467
7	H	-0.658
8	H	-0.129
9	H	-0.087
10	H	-0.087

	x	y	z	Total
	-0.176	0.907	0.000	0.924
CHELPG
AIM
ESP

	x	y	z
x	8.104	-0.661	0.000
y	-0.661	8.592	0.000
z	0.000	0.000	5.908

<r²>	81.264
(<r²>)^1/2	9.015

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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